ethane;(Z)-2-ethenyl-N-[2-[(5R)-5-ethyl-2,5,17-trimethyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]prop-2-enyl]-N-methylpent-1-en-4-yn-1-amine

C47H91N — CID 155751211

IUPACethane;(Z)-2-ethenyl-N-[2-[(5R)-5-ethyl-2,5,17-trimethyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]prop-2-enyl]-N-methylpent-1-en-4-yn-1-amine
SMILESC#CC/C(C=C)=C/N(C)CC(=C)C1CCCC2C3CCC4CC[C@@](C)(CC)CCC4(C)C3CCC12C.CC.CC.CC.CC.CC.CC
InChIInChI=1S/C35H55N.6C2H6/c1-9-13-27(10-2)25-36(8)24-26(4)30-14-12-15-31-29-17-16-28-18-20-33(5,11-3)22-23-34(28,6)32(29)19-21-35(30,31)7;6*1-2/h1,10,25,28-32H,2,4,11-24H2,3,5-8H3;6*1-2H3/b27-25+;;;;;;/t28?,29?,30?,31?,32?,33-,34?,35?;;;;;;/m1....../s1
InChIKeyNCRXUGJDFCUDFV-WPBAVNHLSA-N
MW670.25 g/mol
LogP15.58
Rot. Bonds7

About ethane;(Z)-2-ethenyl-N-[2-[(5R)-5-ethyl-2,5,17-trimethyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]prop-2-enyl]-N-methylpent-1-en-4-yn-1-amine

ethane;(Z)-2-ethenyl-N-[2-[(5R)-5-ethyl-2,5,17-trimethyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]prop-2-enyl]-N-methylpent-1-en-4-yn-1-amine (PubChem CID 155751211) has the molecular formula C47H91N and a molecular weight of 670.25 g/mol. Its IUPAC name is ethane;(Z)-2-ethenyl-N-[2-[(5R)-5-ethyl-2,5,17-trimethyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]prop-2-enyl]-N-methylpent-1-en-4-yn-1-amine.

Molecular Properties

Compound Nameethane;(Z)-2-ethenyl-N-[2-[(5R)-5-ethyl-2,5,17-trimethyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]prop-2-enyl]-N-methylpent-1-en-4-yn-1-amine
PubChem CID155751211
Molecular FormulaC47H91N
Molecular Weight670.25 g/mol
Exact Mass669.72
IUPAC Nameethane;(Z)-2-ethenyl-N-[2-[(5R)-5-ethyl-2,5,17-trimethyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]prop-2-enyl]-N-methylpent-1-en-4-yn-1-amine
SMILESC#CC/C(C=C)=C/N(C)CC(=C)C1CCCC2C3CCC4CC[C@@](C)(CC)CCC4(C)C3CCC12C.CC.CC.CC.CC.CC.CC
InChIInChI=1S/C35H55N.6C2H6/c1-9-13-27(10-2)25-36(8)24-26(4)30-14-12-15-31-29-17-16-28-18-20-33(5,11-3)22-23-34(28,6)32(29)19-21-35(30,31)7;6*1-2/h1,10,25,28-32H,2,4,11-24H2,3,5-8H3;6*1-2H3/b27-25+;;;;;;/t28?,29?,30?,31?,32?,33-,34?,35?;;;;;;/m1....../s1
InChIKeyNCRXUGJDFCUDFV-WPBAVNHLSA-N
XLogP15.58
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.25
LogP ≤ 515.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethane;(Z)-2-ethenyl-N-[2-[(5R)-5-ethyl-2,5,17-trimethyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]prop-2-enyl]-N-methylpent-1-en-4-yn-1-amine with MolForge

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Related Compounds

2-(2,5,5,17-tetramethyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl)prop-2-enylphosphane
CID 155751131
7-but-1-en-2-yl-12-ethyl-8,15-dimethyltetracyclo[9.8.0.02,8.012,17]nonadecane;propane
CID 155751433
12-ethyl-8,15,15-trimethyl-7-prop-1-en-2-yltetracyclo[9.8.0.02,8.012,17]nonadecane
CID 155751294
2-(10-ethyl-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)prop-2-en-1-ol;propane
CID 142612901
(3S,5R,8R,9S,10S,13S,14S,17R)-3-(methoxymethyl)-3,10,13-trimethyl-17-prop-1-en-2-yl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 170228827
2-bromo-1-[(3S,5R,8R,10S,13S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 145065347
2-bromo-1-[(13S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 134180010
10,13-dimethyl-17-(4-methyl-4-propylhept-6-enyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 155719875
(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 70568002
ethane;17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 165395445
1-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-one
CID 140983658
10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;methane;molecular hydrogen
CID 145168944

Frequently Asked Questions

What is the IUPAC name of ethane;(Z)-2-ethenyl-N-[2-[(5R)-5-ethyl-2,5,17-trimethyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]prop-2-enyl]-N-methylpent-1-en-4-yn-1-amine?
The IUPAC name of ethane;(Z)-2-ethenyl-N-[2-[(5R)-5-ethyl-2,5,17-trimethyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]prop-2-enyl]-N-methylpent-1-en-4-yn-1-amine (CID 155751211) is ethane;(Z)-2-ethenyl-N-[2-[(5R)-5-ethyl-2,5,17-trimethyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]prop-2-enyl]-N-methylpent-1-en-4-yn-1-amine.
What is the SMILES notation for ethane;(Z)-2-ethenyl-N-[2-[(5R)-5-ethyl-2,5,17-trimethyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]prop-2-enyl]-N-methylpent-1-en-4-yn-1-amine?
The canonical SMILES for ethane;(Z)-2-ethenyl-N-[2-[(5R)-5-ethyl-2,5,17-trimethyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]prop-2-enyl]-N-methylpent-1-en-4-yn-1-amine is C#CC/C(C=C)=C/N(C)CC(=C)C1CCCC2C3CCC4CC[C@@](C)(CC)CCC4(C)C3CCC12C.CC.CC.CC.CC.CC.CC.
What is the InChIKey of ethane;(Z)-2-ethenyl-N-[2-[(5R)-5-ethyl-2,5,17-trimethyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]prop-2-enyl]-N-methylpent-1-en-4-yn-1-amine?
The InChIKey is NCRXUGJDFCUDFV-WPBAVNHLSA-N. The full InChI is InChI=1S/C35H55N.6C2H6/c1-9-13-27(10-2)25-36(8)24-26(4)30-14-12-15-31-29-17-16-28-18-20-33(5,11-3)22-23-34(28,6)32(29)19-21-35(30,31)7;6*1-2/h1,10,25,28-32H,2,4,11-24H2,3,5-8H3;6*1-2H3/b27-25+;;;;;;/t28?,29?,30?,31?,32?,33-,34?,35?;;;;;;/m1....../s1.
What are the key properties of ethane;(Z)-2-ethenyl-N-[2-[(5R)-5-ethyl-2,5,17-trimethyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]prop-2-enyl]-N-methylpent-1-en-4-yn-1-amine?
ethane;(Z)-2-ethenyl-N-[2-[(5R)-5-ethyl-2,5,17-trimethyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]prop-2-enyl]-N-methylpent-1-en-4-yn-1-amine has a molecular weight of 670.25 g/mol, XLogP of 15.58, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z)-2-ethenyl-N-[2-[(5R)-5-ethyl-2,5,17-trimethyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]prop-2-enyl]-N-methylpent-1-en-4-yn-1-amine is sourced from PubChem (CID 155751211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).