(2E,4E,6E,8E,10E,12Z,15E)-N-(1-amino-5-methylhepta-2,6-dienyl)-5,10-dimethylheptadeca-2,4,6,8,10,12,15-heptaene-1,17-diamine

C27H41N3 — CID 142424997

IUPAC(2E,4E,6E,8E,10E,12Z,15E)-N-(1-amino-5-methylhepta-2,6-dienyl)-5,10-dimethylheptadeca-2,4,6,8,10,12,15-heptaene-1,17-diamine
SMILESC=CC(C)CC=CC(N)NC/C=C/C=C(C)/C=C/C=C/C(C)=C/C=C\C/C=C/CN
InChIInChI=1S/C27H41N3/c1-5-24(2)20-15-21-27(29)30-23-14-12-19-26(4)18-11-10-17-25(3)16-9-7-6-8-13-22-28/h5,7-19,21,24,27,30H,1,6,20,22-23,28-29H2,2-4H3/b9-7-,13-8+,14-12+,17-10+,18-11+,21-15?,25-16+,26-19+
InChIKeyVLKHZZMQAXNPKL-YDXSHQSMSA-N
MW407.65 g/mol
LogP5.65
Rot. Bonds15

About (2E,4E,6E,8E,10E,12Z,15E)-N-(1-amino-5-methylhepta-2,6-dienyl)-5,10-dimethylheptadeca-2,4,6,8,10,12,15-heptaene-1,17-diamine

(2E,4E,6E,8E,10E,12Z,15E)-N-(1-amino-5-methylhepta-2,6-dienyl)-5,10-dimethylheptadeca-2,4,6,8,10,12,15-heptaene-1,17-diamine (PubChem CID 142424997) has the molecular formula C27H41N3 and a molecular weight of 407.65 g/mol. Its IUPAC name is (2E,4E,6E,8E,10E,12Z,15E)-N-(1-amino-5-methylhepta-2,6-dienyl)-5,10-dimethylheptadeca-2,4,6,8,10,12,15-heptaene-1,17-diamine.

Molecular Properties

Compound Name(2E,4E,6E,8E,10E,12Z,15E)-N-(1-amino-5-methylhepta-2,6-dienyl)-5,10-dimethylheptadeca-2,4,6,8,10,12,15-heptaene-1,17-diamine
PubChem CID142424997
Molecular FormulaC27H41N3
Molecular Weight407.65 g/mol
Exact Mass407.33
IUPAC Name(2E,4E,6E,8E,10E,12Z,15E)-N-(1-amino-5-methylhepta-2,6-dienyl)-5,10-dimethylheptadeca-2,4,6,8,10,12,15-heptaene-1,17-diamine
SMILESC=CC(C)CC=CC(N)NC/C=C/C=C(C)/C=C/C=C/C(C)=C/C=C\C/C=C/CN
InChIInChI=1S/C27H41N3/c1-5-24(2)20-15-21-27(29)30-23-14-12-19-26(4)18-11-10-17-25(3)16-9-7-6-8-13-22-28/h5,7-19,21,24,27,30H,1,6,20,22-23,28-29H2,2-4H3/b9-7-,13-8+,14-12+,17-10+,18-11+,21-15?,25-16+,26-19+
InChIKeyVLKHZZMQAXNPKL-YDXSHQSMSA-N
XLogP5.65
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.65
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E,10E,12Z,15E)-N-(1-amino-5-methylhepta-2,6-dienyl)-5,10-dimethylheptadeca-2,4,6,8,10,12,15-heptaene-1,17-diamine?
The IUPAC name of (2E,4E,6E,8E,10E,12Z,15E)-N-(1-amino-5-methylhepta-2,6-dienyl)-5,10-dimethylheptadeca-2,4,6,8,10,12,15-heptaene-1,17-diamine (CID 142424997) is (2E,4E,6E,8E,10E,12Z,15E)-N-(1-amino-5-methylhepta-2,6-dienyl)-5,10-dimethylheptadeca-2,4,6,8,10,12,15-heptaene-1,17-diamine.
What is the SMILES notation for (2E,4E,6E,8E,10E,12Z,15E)-N-(1-amino-5-methylhepta-2,6-dienyl)-5,10-dimethylheptadeca-2,4,6,8,10,12,15-heptaene-1,17-diamine?
The canonical SMILES for (2E,4E,6E,8E,10E,12Z,15E)-N-(1-amino-5-methylhepta-2,6-dienyl)-5,10-dimethylheptadeca-2,4,6,8,10,12,15-heptaene-1,17-diamine is C=CC(C)CC=CC(N)NC/C=C/C=C(C)/C=C/C=C/C(C)=C/C=C\C/C=C/CN.
What is the InChIKey of (2E,4E,6E,8E,10E,12Z,15E)-N-(1-amino-5-methylhepta-2,6-dienyl)-5,10-dimethylheptadeca-2,4,6,8,10,12,15-heptaene-1,17-diamine?
The InChIKey is VLKHZZMQAXNPKL-YDXSHQSMSA-N. The full InChI is InChI=1S/C27H41N3/c1-5-24(2)20-15-21-27(29)30-23-14-12-19-26(4)18-11-10-17-25(3)16-9-7-6-8-13-22-28/h5,7-19,21,24,27,30H,1,6,20,22-23,28-29H2,2-4H3/b9-7-,13-8+,14-12+,17-10+,18-11+,21-15?,25-16+,26-19+.
What are the key properties of (2E,4E,6E,8E,10E,12Z,15E)-N-(1-amino-5-methylhepta-2,6-dienyl)-5,10-dimethylheptadeca-2,4,6,8,10,12,15-heptaene-1,17-diamine?
(2E,4E,6E,8E,10E,12Z,15E)-N-(1-amino-5-methylhepta-2,6-dienyl)-5,10-dimethylheptadeca-2,4,6,8,10,12,15-heptaene-1,17-diamine has a molecular weight of 407.65 g/mol, XLogP of 5.65, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E,10E,12Z,15E)-N-(1-amino-5-methylhepta-2,6-dienyl)-5,10-dimethylheptadeca-2,4,6,8,10,12,15-heptaene-1,17-diamine is sourced from PubChem (CID 142424997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).