(4S,5Z)-3-ethyl-4-methyl-N-[(3E,5S)-2,2,5-trimethyl-3-propylideneheptyl]undeca-5,10-dien-1-amine

C27H51N — CID 89374759

IUPAC(4S,5Z)-3-ethyl-4-methyl-N-[(3E,5S)-2,2,5-trimethyl-3-propylideneheptyl]undeca-5,10-dien-1-amine
SMILESC=CCCC/C=C\[C@@H](C)C(CC)CCNCC(C)(C)/C(=C/CC)C[C@@H](C)CC
InChIInChI=1S/C27H51N/c1-9-13-14-15-16-18-24(6)25(12-4)19-20-28-22-27(7,8)26(17-10-2)21-23(5)11-3/h9,16-18,23-25,28H,1,10-15,19-22H2,2-8H3/b18-16-,26-17+/t23-,24+,25?/m0/s1
InChIKeyHMNSXJFMCQWORM-QMKLMHNBSA-N
MW389.71 g/mol
LogP8.34
Rot. Bonds17

About (4S,5Z)-3-ethyl-4-methyl-N-[(3E,5S)-2,2,5-trimethyl-3-propylideneheptyl]undeca-5,10-dien-1-amine

(4S,5Z)-3-ethyl-4-methyl-N-[(3E,5S)-2,2,5-trimethyl-3-propylideneheptyl]undeca-5,10-dien-1-amine (PubChem CID 89374759) has the molecular formula C27H51N and a molecular weight of 389.71 g/mol. Its IUPAC name is (4S,5Z)-3-ethyl-4-methyl-N-[(3E,5S)-2,2,5-trimethyl-3-propylideneheptyl]undeca-5,10-dien-1-amine.

Molecular Properties

Compound Name(4S,5Z)-3-ethyl-4-methyl-N-[(3E,5S)-2,2,5-trimethyl-3-propylideneheptyl]undeca-5,10-dien-1-amine
PubChem CID89374759
Molecular FormulaC27H51N
Molecular Weight389.71 g/mol
Exact Mass389.40
IUPAC Name(4S,5Z)-3-ethyl-4-methyl-N-[(3E,5S)-2,2,5-trimethyl-3-propylideneheptyl]undeca-5,10-dien-1-amine
SMILESC=CCCC/C=C\[C@@H](C)C(CC)CCNCC(C)(C)/C(=C/CC)C[C@@H](C)CC
InChIInChI=1S/C27H51N/c1-9-13-14-15-16-18-24(6)25(12-4)19-20-28-22-27(7,8)26(17-10-2)21-23(5)11-3/h9,16-18,23-25,28H,1,10-15,19-22H2,2-8H3/b18-16-,26-17+/t23-,24+,25?/m0/s1
InChIKeyHMNSXJFMCQWORM-QMKLMHNBSA-N
XLogP8.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.71
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-N'-{[6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]methyl}propane-1,3-diamine
CID 2855628
N-methyl-1-(2,4,6-trimethylcyclohex-3-en-1-yl)methanamine
CID 2855350
3-[(1R)-4-methylcyclohex-3-en-1-yl]-N-propylbutan-1-amine
CID 24850676
[(2,6-Dimethylcyclohex-2-en-1-yl)methyl](methyl)amine
CID 130645649
[(2,4-Dimethylcyclohex-3-en-1-yl)methyl](methyl)amine
CID 177798578
14-fluoro-12-(fluoromethyl)-N,11,11-trimethyl-2-propyltetradeca-4,9-dien-1-amine
CID 123484686
5-butyl-N-[(7-butyl-7-ethenyl-5-ethyl-4-fluoro-5-methylcyclohept-2-en-1-yl)methyl]-4-ethylcyclohepta-2,5-dien-1-amine
CID 123780514
(E)-5-[(E)-2-fluoroprop-1-enyl]-N-[(Z)-hex-4-en-2-yl]-4-methylundec-9-en-1-amine
CID 135278063
2-fluoro-3,3,14-trimethyl-N-[(E)-2-methylhex-3-en-3-yl]pentadec-14-en-1-amine
CID 169875938
CID 173909509
CID 173909509
(E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)non-5-en-1-amine
CID 176468802
3-ethenyl-2,2-dimethyl-N-(2-methylpropyl)hexan-1-amine
CID 10081888

Frequently Asked Questions

What is the IUPAC name of (4S,5Z)-3-ethyl-4-methyl-N-[(3E,5S)-2,2,5-trimethyl-3-propylideneheptyl]undeca-5,10-dien-1-amine?
The IUPAC name of (4S,5Z)-3-ethyl-4-methyl-N-[(3E,5S)-2,2,5-trimethyl-3-propylideneheptyl]undeca-5,10-dien-1-amine (CID 89374759) is (4S,5Z)-3-ethyl-4-methyl-N-[(3E,5S)-2,2,5-trimethyl-3-propylideneheptyl]undeca-5,10-dien-1-amine.
What is the SMILES notation for (4S,5Z)-3-ethyl-4-methyl-N-[(3E,5S)-2,2,5-trimethyl-3-propylideneheptyl]undeca-5,10-dien-1-amine?
The canonical SMILES for (4S,5Z)-3-ethyl-4-methyl-N-[(3E,5S)-2,2,5-trimethyl-3-propylideneheptyl]undeca-5,10-dien-1-amine is C=CCCC/C=C\[C@@H](C)C(CC)CCNCC(C)(C)/C(=C/CC)C[C@@H](C)CC.
What is the InChIKey of (4S,5Z)-3-ethyl-4-methyl-N-[(3E,5S)-2,2,5-trimethyl-3-propylideneheptyl]undeca-5,10-dien-1-amine?
The InChIKey is HMNSXJFMCQWORM-QMKLMHNBSA-N. The full InChI is InChI=1S/C27H51N/c1-9-13-14-15-16-18-24(6)25(12-4)19-20-28-22-27(7,8)26(17-10-2)21-23(5)11-3/h9,16-18,23-25,28H,1,10-15,19-22H2,2-8H3/b18-16-,26-17+/t23-,24+,25?/m0/s1.
What are the key properties of (4S,5Z)-3-ethyl-4-methyl-N-[(3E,5S)-2,2,5-trimethyl-3-propylideneheptyl]undeca-5,10-dien-1-amine?
(4S,5Z)-3-ethyl-4-methyl-N-[(3E,5S)-2,2,5-trimethyl-3-propylideneheptyl]undeca-5,10-dien-1-amine has a molecular weight of 389.71 g/mol, XLogP of 8.34, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5Z)-3-ethyl-4-methyl-N-[(3E,5S)-2,2,5-trimethyl-3-propylideneheptyl]undeca-5,10-dien-1-amine is sourced from PubChem (CID 89374759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).