(2E,4E,6E,8E)-N-[5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-methylpentyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

C46H68N2O2 — CID 56602939

IUPAC(2E,4E,6E,8E)-N-[5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-methylpentyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NCCCC(C)CNC(=O)/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1
InChIInChI=1S/C46H68N2O2/c1-34(24-26-41-39(6)22-14-28-45(41,8)9)17-12-19-36(3)31-43(49)47-30-16-21-38(5)33-48-44(50)32-37(4)20-13-18-35(2)25-27-42-40(7)23-15-29-46(42,10)11/h12-13,17-20,24-27,31-32,38H,14-16,21-23,28-30,33H2,1-11H3,(H,47,49)(H,48,50)/b19-12+,20-13+,26-24+,27-25+,34-17+,35-18+,36-31+,37-32+
InChIKeySVQPVFVAVAJEDY-HPYWKNCLSA-N
MW681.06 g/mol
LogP11.70
Rot. Bonds16

About (2E,4E,6E,8E)-N-[5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-methylpentyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

(2E,4E,6E,8E)-N-[5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-methylpentyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (PubChem CID 56602939) has the molecular formula C46H68N2O2 and a molecular weight of 681.06 g/mol. Its IUPAC name is (2E,4E,6E,8E)-N-[5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-methylpentyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide.

Molecular Properties

Compound Name(2E,4E,6E,8E)-N-[5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-methylpentyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
PubChem CID56602939
Molecular FormulaC46H68N2O2
Molecular Weight681.06 g/mol
Exact Mass680.53
IUPAC Name(2E,4E,6E,8E)-N-[5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-methylpentyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NCCCC(C)CNC(=O)/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1
InChIInChI=1S/C46H68N2O2/c1-34(24-26-41-39(6)22-14-28-45(41,8)9)17-12-19-36(3)31-43(49)47-30-16-21-38(5)33-48-44(50)32-37(4)20-13-18-35(2)25-27-42-40(7)23-15-29-46(42,10)11/h12-13,17-20,24-27,31-32,38H,14-16,21-23,28-30,33H2,1-11H3,(H,47,49)(H,48,50)/b19-12+,20-13+,26-24+,27-25+,34-17+,35-18+,36-31+,37-32+
InChIKeySVQPVFVAVAJEDY-HPYWKNCLSA-N
XLogP11.70
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.06
LogP ≤ 511.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E,6E,8E)-N-[5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-methylpentyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-N-[5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-methylpentyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
The IUPAC name of (2E,4E,6E,8E)-N-[5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-methylpentyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (CID 56602939) is (2E,4E,6E,8E)-N-[5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-methylpentyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide.
What is the SMILES notation for (2E,4E,6E,8E)-N-[5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-methylpentyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
The canonical SMILES for (2E,4E,6E,8E)-N-[5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-methylpentyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NCCCC(C)CNC(=O)/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1.
What is the InChIKey of (2E,4E,6E,8E)-N-[5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-methylpentyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
The InChIKey is SVQPVFVAVAJEDY-HPYWKNCLSA-N. The full InChI is InChI=1S/C46H68N2O2/c1-34(24-26-41-39(6)22-14-28-45(41,8)9)17-12-19-36(3)31-43(49)47-30-16-21-38(5)33-48-44(50)32-37(4)20-13-18-35(2)25-27-42-40(7)23-15-29-46(42,10)11/h12-13,17-20,24-27,31-32,38H,14-16,21-23,28-30,33H2,1-11H3,(H,47,49)(H,48,50)/b19-12+,20-13+,26-24+,27-25+,34-17+,35-18+,36-31+,37-32+.
What are the key properties of (2E,4E,6E,8E)-N-[5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-methylpentyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?
(2E,4E,6E,8E)-N-[5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-methylpentyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide has a molecular weight of 681.06 g/mol, XLogP of 11.70, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-N-[5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-methylpentyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide is sourced from PubChem (CID 56602939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).