5-prop-1-en-2-yl-N,N-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-1,5-dien-1-amine

C39H61N — CID 143619253

IUPAC5-prop-1-en-2-yl-N,N-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-1,5-dien-1-amine
SMILESC=C(C)C1=CC(N(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C/C=C(\C)CC/C=C(\C)CCC=C(C)C)=CCC1
InChIInChI=1S/C39H61N/c1-31(2)16-11-18-34(7)20-13-22-36(9)26-28-40(39-25-15-24-38(30-39)33(5)6)29-27-37(10)23-14-21-35(8)19-12-17-32(3)4/h16-17,20-21,25-27,30H,5,11-15,18-19,22-24,28-29H2,1-4,6-10H3/b34-20+,35-21+,36-26+,37-27+
InChIKeyGYXCXTIXZRQFPS-XETVTNPMSA-N
MW543.92 g/mol
LogP12.31
Rot. Bonds18

About 5-prop-1-en-2-yl-N,N-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-1,5-dien-1-amine

5-prop-1-en-2-yl-N,N-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-1,5-dien-1-amine (PubChem CID 143619253) has the molecular formula C39H61N and a molecular weight of 543.92 g/mol. Its IUPAC name is 5-prop-1-en-2-yl-N,N-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name5-prop-1-en-2-yl-N,N-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-1,5-dien-1-amine
PubChem CID143619253
Molecular FormulaC39H61N
Molecular Weight543.92 g/mol
Exact Mass543.48
IUPAC Name5-prop-1-en-2-yl-N,N-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-1,5-dien-1-amine
SMILESC=C(C)C1=CC(N(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C/C=C(\C)CC/C=C(\C)CCC=C(C)C)=CCC1
InChIInChI=1S/C39H61N/c1-31(2)16-11-18-34(7)20-13-22-36(9)26-28-40(39-25-15-24-38(30-39)33(5)6)29-27-37(10)23-14-21-35(8)19-12-17-32(3)4/h16-17,20-21,25-27,30H,5,11-15,18-19,22-24,28-29H2,1-4,6-10H3/b34-20+,35-21+,36-26+,37-27+
InChIKeyGYXCXTIXZRQFPS-XETVTNPMSA-N
XLogP12.31
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.92
LogP ≤ 512.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-prop-1-en-2-yl-N,N-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-1,5-dien-1-amine with MolForge

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Launch Full Analysis

Related Compounds

(2E,6E)-N,N,3,7,11-pentamethyldodeca-2,6,10-trien-1-amine
CID 10586730
(5E,9E)-2,6,10,14-tetramethylpentadeca-1,5,9,13-tetraene
CID 11758910
2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopent-2-en-1-one
CID 132508959
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
(2E,6E,10E,14E,18E,22E,26Z,30Z,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-ol
CID 172806438
(2Z,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol
CID 90659053
1-methyl-4-prop-1-en-2-ylcyclohexene;(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol
CID 167683772
(2E)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-N,3,7-trimethylocta-2,6-dien-1-amine;ethane
CID 145357021
7,11-dimethyl-3-methylidenedodeca-1,6,10-triene
CID 158652324

Frequently Asked Questions

What is the IUPAC name of 5-prop-1-en-2-yl-N,N-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-1,5-dien-1-amine?
The IUPAC name of 5-prop-1-en-2-yl-N,N-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-1,5-dien-1-amine (CID 143619253) is 5-prop-1-en-2-yl-N,N-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 5-prop-1-en-2-yl-N,N-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-1,5-dien-1-amine?
The canonical SMILES for 5-prop-1-en-2-yl-N,N-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-1,5-dien-1-amine is C=C(C)C1=CC(N(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C/C=C(\C)CC/C=C(\C)CCC=C(C)C)=CCC1.
What is the InChIKey of 5-prop-1-en-2-yl-N,N-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-1,5-dien-1-amine?
The InChIKey is GYXCXTIXZRQFPS-XETVTNPMSA-N. The full InChI is InChI=1S/C39H61N/c1-31(2)16-11-18-34(7)20-13-22-36(9)26-28-40(39-25-15-24-38(30-39)33(5)6)29-27-37(10)23-14-21-35(8)19-12-17-32(3)4/h16-17,20-21,25-27,30H,5,11-15,18-19,22-24,28-29H2,1-4,6-10H3/b34-20+,35-21+,36-26+,37-27+.
What are the key properties of 5-prop-1-en-2-yl-N,N-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-1,5-dien-1-amine?
5-prop-1-en-2-yl-N,N-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-1,5-dien-1-amine has a molecular weight of 543.92 g/mol, XLogP of 12.31, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-prop-1-en-2-yl-N,N-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 143619253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).