(4E,6Z)-N-butyl-6-[[(3E,5Z,7Z)-6-ethylnona-3,5,7-trien-2-ylidene]amino]-5-methyl-3-propan-2-ylideneocta-1,4,6-trien-2-amine

C27H42N2 — CID 142919820

IUPAC(4E,6Z)-N-butyl-6-[[(3E,5Z,7Z)-6-ethylnona-3,5,7-trien-2-ylidene]amino]-5-methyl-3-propan-2-ylideneocta-1,4,6-trien-2-amine
SMILESC=C(NCCCC)C(/C=C(C)/C(=C/C)/N=C(C)/C=C/C=C(\C=C/C)CC)=C(C)C
InChIInChI=1S/C27H42N2/c1-10-14-19-28-24(9)26(21(5)6)20-22(7)27(13-4)29-23(8)17-15-18-25(12-3)16-11-2/h11,13,15-18,20,28H,9-10,12,14,19H2,1-8H3/b16-11-,17-15+,22-20+,25-18-,27-13-,29-23+
InChIKeyBAGRPWGCLFMVQC-AMPGWVTKSA-N
MW394.65 g/mol
LogP8.01
Rot. Bonds12

About (4E,6Z)-N-butyl-6-[[(3E,5Z,7Z)-6-ethylnona-3,5,7-trien-2-ylidene]amino]-5-methyl-3-propan-2-ylideneocta-1,4,6-trien-2-amine

(4E,6Z)-N-butyl-6-[[(3E,5Z,7Z)-6-ethylnona-3,5,7-trien-2-ylidene]amino]-5-methyl-3-propan-2-ylideneocta-1,4,6-trien-2-amine (PubChem CID 142919820) has the molecular formula C27H42N2 and a molecular weight of 394.65 g/mol. Its IUPAC name is (4E,6Z)-N-butyl-6-[[(3E,5Z,7Z)-6-ethylnona-3,5,7-trien-2-ylidene]amino]-5-methyl-3-propan-2-ylideneocta-1,4,6-trien-2-amine.

Molecular Properties

Compound Name(4E,6Z)-N-butyl-6-[[(3E,5Z,7Z)-6-ethylnona-3,5,7-trien-2-ylidene]amino]-5-methyl-3-propan-2-ylideneocta-1,4,6-trien-2-amine
PubChem CID142919820
Molecular FormulaC27H42N2
Molecular Weight394.65 g/mol
Exact Mass394.33
IUPAC Name(4E,6Z)-N-butyl-6-[[(3E,5Z,7Z)-6-ethylnona-3,5,7-trien-2-ylidene]amino]-5-methyl-3-propan-2-ylideneocta-1,4,6-trien-2-amine
SMILESC=C(NCCCC)C(/C=C(C)/C(=C/C)/N=C(C)/C=C/C=C(\C=C/C)CC)=C(C)C
InChIInChI=1S/C27H42N2/c1-10-14-19-28-24(9)26(21(5)6)20-22(7)27(13-4)29-23(8)17-15-18-25(12-3)16-11-2/h11,13,15-18,20,28H,9-10,12,14,19H2,1-8H3/b16-11-,17-15+,22-20+,25-18-,27-13-,29-23+
InChIKeyBAGRPWGCLFMVQC-AMPGWVTKSA-N
XLogP8.01
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.65
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,6Z)-N-butyl-6-[[(3E,5Z,7Z)-6-ethylnona-3,5,7-trien-2-ylidene]amino]-5-methyl-3-propan-2-ylideneocta-1,4,6-trien-2-amine?
The IUPAC name of (4E,6Z)-N-butyl-6-[[(3E,5Z,7Z)-6-ethylnona-3,5,7-trien-2-ylidene]amino]-5-methyl-3-propan-2-ylideneocta-1,4,6-trien-2-amine (CID 142919820) is (4E,6Z)-N-butyl-6-[[(3E,5Z,7Z)-6-ethylnona-3,5,7-trien-2-ylidene]amino]-5-methyl-3-propan-2-ylideneocta-1,4,6-trien-2-amine.
What is the SMILES notation for (4E,6Z)-N-butyl-6-[[(3E,5Z,7Z)-6-ethylnona-3,5,7-trien-2-ylidene]amino]-5-methyl-3-propan-2-ylideneocta-1,4,6-trien-2-amine?
The canonical SMILES for (4E,6Z)-N-butyl-6-[[(3E,5Z,7Z)-6-ethylnona-3,5,7-trien-2-ylidene]amino]-5-methyl-3-propan-2-ylideneocta-1,4,6-trien-2-amine is C=C(NCCCC)C(/C=C(C)/C(=C/C)/N=C(C)/C=C/C=C(\C=C/C)CC)=C(C)C.
What is the InChIKey of (4E,6Z)-N-butyl-6-[[(3E,5Z,7Z)-6-ethylnona-3,5,7-trien-2-ylidene]amino]-5-methyl-3-propan-2-ylideneocta-1,4,6-trien-2-amine?
The InChIKey is BAGRPWGCLFMVQC-AMPGWVTKSA-N. The full InChI is InChI=1S/C27H42N2/c1-10-14-19-28-24(9)26(21(5)6)20-22(7)27(13-4)29-23(8)17-15-18-25(12-3)16-11-2/h11,13,15-18,20,28H,9-10,12,14,19H2,1-8H3/b16-11-,17-15+,22-20+,25-18-,27-13-,29-23+.
What are the key properties of (4E,6Z)-N-butyl-6-[[(3E,5Z,7Z)-6-ethylnona-3,5,7-trien-2-ylidene]amino]-5-methyl-3-propan-2-ylideneocta-1,4,6-trien-2-amine?
(4E,6Z)-N-butyl-6-[[(3E,5Z,7Z)-6-ethylnona-3,5,7-trien-2-ylidene]amino]-5-methyl-3-propan-2-ylideneocta-1,4,6-trien-2-amine has a molecular weight of 394.65 g/mol, XLogP of 8.01, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6Z)-N-butyl-6-[[(3E,5Z,7Z)-6-ethylnona-3,5,7-trien-2-ylidene]amino]-5-methyl-3-propan-2-ylideneocta-1,4,6-trien-2-amine is sourced from PubChem (CID 142919820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).