(3E,5E,7Z)-3-N-[1-[(Z)-[(E,3Z)-5-(cyclopentylmethyl)-3-ethylidene-6-methylideneoct-4-en-2-ylidene]amino]ethenyl]-7-(3-imino-2-methyl-5-piperazin-1-ylcyclohexa-1,4-dien-1-yl)-3-N,6-dimethylnona-1,3,5,7-tetraene-2,3-diamine

C41H60N6 — CID 142407459

About (3E,5E,7Z)-3-N-[1-[(Z)-[(E,3Z)-5-(cyclopentylmethyl)-3-ethylidene-6-methylideneoct-4-en-2-ylidene]amino]ethenyl]-7-(3-imino-2-methyl-5-piperazin-1-ylcyclohexa-1,4-dien-1-yl)-3-N,6-dimethylnona-1,3,5,7-tetraene-2,3-diamine

(3E,5E,7Z)-3-N-[1-[(Z)-[(E,3Z)-5-(cyclopentylmethyl)-3-ethylidene-6-methylideneoct-4-en-2-ylidene]amino]ethenyl]-7-(3-imino-2-methyl-5-piperazin-1-ylcyclohexa-1,4-dien-1-yl)-3-N,6-dimethylnona-1,3,5,7-tetraene-2,3-diamine (PubChem CID 142407459) has the molecular formula C41H60N6 and a molecular weight of 636.97 g/mol. Its IUPAC name is (3E,5E,7Z)-3-N-[1-[(Z)-[(E,3Z)-5-(cyclopentylmethyl)-3-ethylidene-6-methylideneoct-4-en-2-ylidene]amino]ethenyl]-7-(3-imino-2-methyl-5-piperazin-1-ylcyclohexa-1,4-dien-1-yl)-3-N,6-dimethylnona-1,3,5,7-tetraene-2,3-diamine.

Molecular Properties

• Compound Name: (3E,5E,7Z)-3-N-[1-[(Z)-[(E,3Z)-5-(cyclopentylmethyl)-3-ethylidene-6-methylideneoct-4-en-2-ylidene]amino]ethenyl]-7-(3-imino-2-methyl-5-piperazin-1-ylcyclohexa-1,4-dien-1-yl)-3-N,6-dimethylnona-1,3,5,7-tetraene-2,3-diamine
• PubChem CID: 142407459
• Molecular Formula: C41H60N6
• Molecular Weight: 636.97 g/mol
• Exact Mass: 636.49
• IUPAC Name: (3E,5E,7Z)-3-N-[1-[(Z)-[(E,3Z)-5-(cyclopentylmethyl)-3-ethylidene-6-methylideneoct-4-en-2-ylidene]amino]ethenyl]-7-(3-imino-2-methyl-5-piperazin-1-ylcyclohexa-1,4-dien-1-yl)-3-N,6-dimethylnona-1,3,5,7-tetraene-2,3-diamine
• SMILES: [H]/N=C1\C=C(N2CCNCC2)CC(C(=C\C)/C(C)=C/C=C(\C(=C)N)N(C)C(=C)/N=C(C)\C(=C/C)\C=C(/CC2CCCC2)C(=C)CC)=C1C
• InChI: InChI=1S/C41H60N6/c1-11-28(4)36(24-34-16-14-15-17-34)25-35(12-2)32(8)45-33(9)46(10)41(31(7)42)19-18-29(5)38(13-3)39-26-37(27-40(43)30(39)6)47-22-20-44-21-23-47/h12-13,18-19,25,27,34,43-44H,4,7,9,11,14-17,20-24,26,42H2,1-3,5-6,8,10H3/b29-18+,35-12-,36-25+,38-13-,41-19+,43-40+,45-32-
• InChIKey: GHUUGUWCSVCGRB-NDZGTPSWSA-N
• XLogP: 9.05
• TPSA: 80.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.97
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E,5E,7Z)-3-N-[1-[(Z)-[(E,3Z)-5-(cyclopentylmethyl)-3-ethylidene-6-methylideneoct-4-en-2-ylidene]amino]ethenyl]-7-(3-imino-2-methyl-5-piperazin-1-ylcyclohexa-1,4-dien-1-yl)-3-N,6-dimethylnona-1,3,5,7-tetraene-2,3-diamine?

The IUPAC name of (3E,5E,7Z)-3-N-[1-[(Z)-[(E,3Z)-5-(cyclopentylmethyl)-3-ethylidene-6-methylideneoct-4-en-2-ylidene]amino]ethenyl]-7-(3-imino-2-methyl-5-piperazin-1-ylcyclohexa-1,4-dien-1-yl)-3-N,6-dimethylnona-1,3,5,7-tetraene-2,3-diamine (CID 142407459) is (3E,5E,7Z)-3-N-[1-[(Z)-[(E,3Z)-5-(cyclopentylmethyl)-3-ethylidene-6-methylideneoct-4-en-2-ylidene]amino]ethenyl]-7-(3-imino-2-methyl-5-piperazin-1-ylcyclohexa-1,4-dien-1-yl)-3-N,6-dimethylnona-1,3,5,7-tetraene-2,3-diamine.

What is the SMILES notation for (3E,5E,7Z)-3-N-[1-[(Z)-[(E,3Z)-5-(cyclopentylmethyl)-3-ethylidene-6-methylideneoct-4-en-2-ylidene]amino]ethenyl]-7-(3-imino-2-methyl-5-piperazin-1-ylcyclohexa-1,4-dien-1-yl)-3-N,6-dimethylnona-1,3,5,7-tetraene-2,3-diamine?

The canonical SMILES for (3E,5E,7Z)-3-N-[1-[(Z)-[(E,3Z)-5-(cyclopentylmethyl)-3-ethylidene-6-methylideneoct-4-en-2-ylidene]amino]ethenyl]-7-(3-imino-2-methyl-5-piperazin-1-ylcyclohexa-1,4-dien-1-yl)-3-N,6-dimethylnona-1,3,5,7-tetraene-2,3-diamine is [H]/N=C1\C=C(N2CCNCC2)CC(C(=C\C)/C(C)=C/C=C(\C(=C)N)N(C)C(=C)/N=C(C)\C(=C/C)\C=C(/CC2CCCC2)C(=C)CC)=C1C.

What is the InChIKey of (3E,5E,7Z)-3-N-[1-[(Z)-[(E,3Z)-5-(cyclopentylmethyl)-3-ethylidene-6-methylideneoct-4-en-2-ylidene]amino]ethenyl]-7-(3-imino-2-methyl-5-piperazin-1-ylcyclohexa-1,4-dien-1-yl)-3-N,6-dimethylnona-1,3,5,7-tetraene-2,3-diamine?

The InChIKey is GHUUGUWCSVCGRB-NDZGTPSWSA-N. The full InChI is InChI=1S/C41H60N6/c1-11-28(4)36(24-34-16-14-15-17-34)25-35(12-2)32(8)45-33(9)46(10)41(31(7)42)19-18-29(5)38(13-3)39-26-37(27-40(43)30(39)6)47-22-20-44-21-23-47/h12-13,18-19,25,27,34,43-44H,4,7,9,11,14-17,20-24,26,42H2,1-3,5-6,8,10H3/b29-18+,35-12-,36-25+,38-13-,41-19+,43-40+,45-32-.

What are the key properties of (3E,5E,7Z)-3-N-[1-[(Z)-[(E,3Z)-5-(cyclopentylmethyl)-3-ethylidene-6-methylideneoct-4-en-2-ylidene]amino]ethenyl]-7-(3-imino-2-methyl-5-piperazin-1-ylcyclohexa-1,4-dien-1-yl)-3-N,6-dimethylnona-1,3,5,7-tetraene-2,3-diamine?

(3E,5E,7Z)-3-N-[1-[(Z)-[(E,3Z)-5-(cyclopentylmethyl)-3-ethylidene-6-methylideneoct-4-en-2-ylidene]amino]ethenyl]-7-(3-imino-2-methyl-5-piperazin-1-ylcyclohexa-1,4-dien-1-yl)-3-N,6-dimethylnona-1,3,5,7-tetraene-2,3-diamine has a molecular weight of 636.97 g/mol, XLogP of 9.05, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E,7Z)-3-N-[1-[(Z)-[(E,3Z)-5-(cyclopentylmethyl)-3-ethylidene-6-methylideneoct-4-en-2-ylidene]amino]ethenyl]-7-(3-imino-2-methyl-5-piperazin-1-ylcyclohexa-1,4-dien-1-yl)-3-N,6-dimethylnona-1,3,5,7-tetraene-2,3-diamine is sourced from PubChem (CID 142407459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).