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Chemistry

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Also known as: 76157-55-6, 2-[2-[(1s,5r)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethoxy]-n,n-diethylethanamine;dodecyl hydrogen sulfate

Molecular Formula

C₂₉H₅₇NO₅S

Molecular Weight

531.8 g/mol

InChI Key

CSNQMCPDWAQQHH-QNBGGDODSA-N

1 2D Structure

Myrtecaine Lauryl Sulfate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[2-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethoxy]-N,N-diethylethanamine;dodecyl hydrogen sulfate

2.1.2 InChI

InChI=1S/C17H31NO.C12H26O4S/c1-5-18(6-2)10-12-19-11-9-14-7-8-15-13-16(14)17(15,3)4;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h7,15-16H,5-6,8-13H2,1-4H3;2-12H2,1H3,(H,13,14,15)/t15-,16-;/m1./s1

2.1.3 InChI Key

CSNQMCPDWAQQHH-QNBGGDODSA-N

2.1.4 Canonical SMILES

CCCCCCCCCCCCOS(=O)(=O)O.CCN(CC)CCOCCC1=CCC2CC1C2(C)C

2.1.5 Isomeric SMILES

CCCCCCCCCCCCOS(=O)(=O)O.CCN(CC)CCOCCC1=CC[C@@H]2C[C@H]1C2(C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 76157-55-6

2. 2-[2-[(1s,5r)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethoxy]-n,n-diethylethanamine;dodecyl Hydrogen Sulfate

2.3 Create Date

2018-04-09

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₅₇NO₅S
Molecular Weight	531.8 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	20
Exact Mass	531.39574509 g/mol
Monoisotopic Mass	531.39574509 g/mol
Topological Polar Surface Area	84.4 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	561
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2