2-N-but-3-enyl-1-N-[7-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]heptyl]-2-N-[(4Z)-9-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-3-methylidenedeca-4,9-dienyl]propane-1,2-diamine

C59H98N2 — CID 170066816

IUPAC2-N-but-3-enyl-1-N-[7-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]heptyl]-2-N-[(4Z)-9-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-3-methylidenedeca-4,9-dienyl]propane-1,2-diamine
SMILESC=CCCN(CCC(=C)/C=C\CCCC(=C)C1CC=C(CC/C=C(\C)CCC=C(C)C)CC1)C(C)CNCCCCCCCC1CC=C(CC/C=C(\C)CCC=C(C)C)CC1
InChIInChI=1S/C59H98N2/c1-11-12-46-61(47-44-53(8)27-17-16-18-32-54(9)59-42-40-58(41-43-59)35-24-31-52(7)29-22-26-50(4)5)55(10)48-60-45-20-15-13-14-19-33-56-36-38-57(39-37-56)34-23-30-51(6)28-21-25-49(2)3/h11,17,25-27,30-31,38,40,55-56,59-60H,1,8-9,12-16,18-24,28-29,32-37,39,41-48H2,2-7,10H3/b27-17-,51-30+,52-31+
InChIKeyWOIFZVDXNQRSLK-IEIXBJFUSA-N
MW835.45 g/mol
LogP17.81
Rot. Bonds35

About 2-N-but-3-enyl-1-N-[7-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]heptyl]-2-N-[(4Z)-9-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-3-methylidenedeca-4,9-dienyl]propane-1,2-diamine

2-N-but-3-enyl-1-N-[7-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]heptyl]-2-N-[(4Z)-9-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-3-methylidenedeca-4,9-dienyl]propane-1,2-diamine (PubChem CID 170066816) has the molecular formula C59H98N2 and a molecular weight of 835.45 g/mol. Its IUPAC name is 2-N-but-3-enyl-1-N-[7-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]heptyl]-2-N-[(4Z)-9-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-3-methylidenedeca-4,9-dienyl]propane-1,2-diamine.

Molecular Properties

Compound Name2-N-but-3-enyl-1-N-[7-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]heptyl]-2-N-[(4Z)-9-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-3-methylidenedeca-4,9-dienyl]propane-1,2-diamine
PubChem CID170066816
Molecular FormulaC59H98N2
Molecular Weight835.45 g/mol
Exact Mass834.77
IUPAC Name2-N-but-3-enyl-1-N-[7-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]heptyl]-2-N-[(4Z)-9-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-3-methylidenedeca-4,9-dienyl]propane-1,2-diamine
SMILESC=CCCN(CCC(=C)/C=C\CCCC(=C)C1CC=C(CC/C=C(\C)CCC=C(C)C)CC1)C(C)CNCCCCCCCC1CC=C(CC/C=C(\C)CCC=C(C)C)CC1
InChIInChI=1S/C59H98N2/c1-11-12-46-61(47-44-53(8)27-17-16-18-32-54(9)59-42-40-58(41-43-59)35-24-31-52(7)29-22-26-50(4)5)55(10)48-60-45-20-15-13-14-19-33-56-36-38-57(39-37-56)34-23-30-51(6)28-21-25-49(2)3/h11,17,25-27,30-31,38,40,55-56,59-60H,1,8-9,12-16,18-24,28-29,32-37,39,41-48H2,2-7,10H3/b27-17-,51-30+,52-31+
InChIKeyWOIFZVDXNQRSLK-IEIXBJFUSA-N
XLogP17.81
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.45
LogP ≤ 517.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-but-3-enyl-1-N-[7-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]heptyl]-2-N-[(4Z)-9-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-3-methylidenedeca-4,9-dienyl]propane-1,2-diamine?
The IUPAC name of 2-N-but-3-enyl-1-N-[7-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]heptyl]-2-N-[(4Z)-9-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-3-methylidenedeca-4,9-dienyl]propane-1,2-diamine (CID 170066816) is 2-N-but-3-enyl-1-N-[7-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]heptyl]-2-N-[(4Z)-9-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-3-methylidenedeca-4,9-dienyl]propane-1,2-diamine.
What is the SMILES notation for 2-N-but-3-enyl-1-N-[7-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]heptyl]-2-N-[(4Z)-9-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-3-methylidenedeca-4,9-dienyl]propane-1,2-diamine?
The canonical SMILES for 2-N-but-3-enyl-1-N-[7-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]heptyl]-2-N-[(4Z)-9-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-3-methylidenedeca-4,9-dienyl]propane-1,2-diamine is C=CCCN(CCC(=C)/C=C\CCCC(=C)C1CC=C(CC/C=C(\C)CCC=C(C)C)CC1)C(C)CNCCCCCCCC1CC=C(CC/C=C(\C)CCC=C(C)C)CC1.
What is the InChIKey of 2-N-but-3-enyl-1-N-[7-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]heptyl]-2-N-[(4Z)-9-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-3-methylidenedeca-4,9-dienyl]propane-1,2-diamine?
The InChIKey is WOIFZVDXNQRSLK-IEIXBJFUSA-N. The full InChI is InChI=1S/C59H98N2/c1-11-12-46-61(47-44-53(8)27-17-16-18-32-54(9)59-42-40-58(41-43-59)35-24-31-52(7)29-22-26-50(4)5)55(10)48-60-45-20-15-13-14-19-33-56-36-38-57(39-37-56)34-23-30-51(6)28-21-25-49(2)3/h11,17,25-27,30-31,38,40,55-56,59-60H,1,8-9,12-16,18-24,28-29,32-37,39,41-48H2,2-7,10H3/b27-17-,51-30+,52-31+.
What are the key properties of 2-N-but-3-enyl-1-N-[7-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]heptyl]-2-N-[(4Z)-9-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-3-methylidenedeca-4,9-dienyl]propane-1,2-diamine?
2-N-but-3-enyl-1-N-[7-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]heptyl]-2-N-[(4Z)-9-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-3-methylidenedeca-4,9-dienyl]propane-1,2-diamine has a molecular weight of 835.45 g/mol, XLogP of 17.81, 35 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-but-3-enyl-1-N-[7-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]heptyl]-2-N-[(4Z)-9-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-3-methylidenedeca-4,9-dienyl]propane-1,2-diamine is sourced from PubChem (CID 170066816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).