(12E,16Z)-17-methanimidoyl-23-methyl-22-methylidene-N-(8-methylnon-8-enyl)heptacosa-12,16-dien-1-amine

C40H74N2 — CID 146337044

IUPAC(12E,16Z)-17-methanimidoyl-23-methyl-22-methylidene-N-(8-methylnon-8-enyl)heptacosa-12,16-dien-1-amine
SMILES[H]/N=C/C(=C\CC/C=C/CCCCCCCCCCCNCCCCCCCC(=C)C)CCCCC(=C)C(C)CCCC
InChIInChI=1S/C40H74N2/c1-6-7-30-38(4)39(5)31-25-26-33-40(36-41)32-24-20-16-14-12-10-8-9-11-13-15-17-21-27-34-42-35-28-22-18-19-23-29-37(2)3/h14,16,32,36,38,41-42H,2,5-13,15,17-31,33-35H2,1,3-4H3/b16-14+,40-32-,41-36+
InChIKeyZLFXBZLKYJEMQU-CEVNTWGVSA-N
MW583.05 g/mol
LogP13.25
Rot. Bonds33

About (12E,16Z)-17-methanimidoyl-23-methyl-22-methylidene-N-(8-methylnon-8-enyl)heptacosa-12,16-dien-1-amine

(12E,16Z)-17-methanimidoyl-23-methyl-22-methylidene-N-(8-methylnon-8-enyl)heptacosa-12,16-dien-1-amine (PubChem CID 146337044) has the molecular formula C40H74N2 and a molecular weight of 583.05 g/mol. Its IUPAC name is (12E,16Z)-17-methanimidoyl-23-methyl-22-methylidene-N-(8-methylnon-8-enyl)heptacosa-12,16-dien-1-amine.

Molecular Properties

Compound Name(12E,16Z)-17-methanimidoyl-23-methyl-22-methylidene-N-(8-methylnon-8-enyl)heptacosa-12,16-dien-1-amine
PubChem CID146337044
Molecular FormulaC40H74N2
Molecular Weight583.05 g/mol
Exact Mass582.59
IUPAC Name(12E,16Z)-17-methanimidoyl-23-methyl-22-methylidene-N-(8-methylnon-8-enyl)heptacosa-12,16-dien-1-amine
SMILES[H]/N=C/C(=C\CC/C=C/CCCCCCCCCCCNCCCCCCCC(=C)C)CCCCC(=C)C(C)CCCC
InChIInChI=1S/C40H74N2/c1-6-7-30-38(4)39(5)31-25-26-33-40(36-41)32-24-20-16-14-12-10-8-9-11-13-15-17-21-27-34-42-35-28-22-18-19-23-29-37(2)3/h14,16,32,36,38,41-42H,2,5-13,15,17-31,33-35H2,1,3-4H3/b16-14+,40-32-,41-36+
InChIKeyZLFXBZLKYJEMQU-CEVNTWGVSA-N
XLogP13.25
TPSA35.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.05
LogP ≤ 513.25
H-Bond Donors ≤ 52
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3Z)-9-methyl-N-(3-methylbutyl)deca-3,9-dien-1-amine
CID 167244985
8-methyl-N-propylnon-8-en-1-amine
CID 138599525
N-(8-methylheptadecyl)-7-[[(Z)-octadec-8-enyl]amino]heptanamide
CID 142147810
(Z)-N-hexadecyloctadec-9-en-1-amine
CID 86624385
(Z)-N-[(Z)-octadec-9-enyl]henicos-12-en-1-amine
CID 146653047
(E)-N-[(E)-heptadec-8-enyl]heptadec-8-en-1-amine
CID 162361236
N-(3-methylbut-3-enyl)hexan-1-amine
CID 114472319
2-methylundeca-1,6-diene
CID 173154459
(Z)-N-[3-[[(Z)-10-oxoheptacos-18-enyl]amino]propyl]octadec-9-enamide
CID 149363238
(Z)-N-[1-[3-[4-(3-acetamidopropylamino)butylamino]propylamino]-6-amino-1-oxohexan-2-yl]octadec-9-enamide
CID 58668171
(Z)-docos-13-enoic acid;2-[[(Z)-octadec-9-enyl]amino]ethanol
CID 87840086
N'-[2-[2-[2-[2-[2-(octadec-9-enylamino)ethylamino]ethylamino]ethylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 154268370

Frequently Asked Questions

What is the IUPAC name of (12E,16Z)-17-methanimidoyl-23-methyl-22-methylidene-N-(8-methylnon-8-enyl)heptacosa-12,16-dien-1-amine?
The IUPAC name of (12E,16Z)-17-methanimidoyl-23-methyl-22-methylidene-N-(8-methylnon-8-enyl)heptacosa-12,16-dien-1-amine (CID 146337044) is (12E,16Z)-17-methanimidoyl-23-methyl-22-methylidene-N-(8-methylnon-8-enyl)heptacosa-12,16-dien-1-amine.
What is the SMILES notation for (12E,16Z)-17-methanimidoyl-23-methyl-22-methylidene-N-(8-methylnon-8-enyl)heptacosa-12,16-dien-1-amine?
The canonical SMILES for (12E,16Z)-17-methanimidoyl-23-methyl-22-methylidene-N-(8-methylnon-8-enyl)heptacosa-12,16-dien-1-amine is [H]/N=C/C(=C\CC/C=C/CCCCCCCCCCCNCCCCCCCC(=C)C)CCCCC(=C)C(C)CCCC.
What is the InChIKey of (12E,16Z)-17-methanimidoyl-23-methyl-22-methylidene-N-(8-methylnon-8-enyl)heptacosa-12,16-dien-1-amine?
The InChIKey is ZLFXBZLKYJEMQU-CEVNTWGVSA-N. The full InChI is InChI=1S/C40H74N2/c1-6-7-30-38(4)39(5)31-25-26-33-40(36-41)32-24-20-16-14-12-10-8-9-11-13-15-17-21-27-34-42-35-28-22-18-19-23-29-37(2)3/h14,16,32,36,38,41-42H,2,5-13,15,17-31,33-35H2,1,3-4H3/b16-14+,40-32-,41-36+.
What are the key properties of (12E,16Z)-17-methanimidoyl-23-methyl-22-methylidene-N-(8-methylnon-8-enyl)heptacosa-12,16-dien-1-amine?
(12E,16Z)-17-methanimidoyl-23-methyl-22-methylidene-N-(8-methylnon-8-enyl)heptacosa-12,16-dien-1-amine has a molecular weight of 583.05 g/mol, XLogP of 13.25, 33 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (12E,16Z)-17-methanimidoyl-23-methyl-22-methylidene-N-(8-methylnon-8-enyl)heptacosa-12,16-dien-1-amine is sourced from PubChem (CID 146337044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).