9-dodecanimidoyl-10-imino-9-nonylpentacos-6-en-1-amine

C46H91N3 — CID 57047580

IUPAC9-dodecanimidoyl-10-imino-9-nonylpentacos-6-en-1-amine
SMILES[H]/N=C(\CCCCCCCCCCC)C(CC=CCCCCCN)(CCCCCCCCC)/C(CCCCCCCCCCCCCCC)=N/[H]
InChIInChI=1S/C46H91N3/c1-4-7-10-13-16-18-19-20-21-23-25-30-35-40-45(49)46(41-36-31-26-15-12-9-6-3,42-37-32-27-28-33-38-43-47)44(48)39-34-29-24-22-17-14-11-8-5-2/h32,37,48-49H,4-31,33-36,38-43,47H2,1-3H3/b37-32?,48-44+,49-45+
InChIKeyBFFRELQGKFBFPK-CAAGUERCSA-N
MW686.25 g/mol
LogP16.02
Rot. Bonds41

About 9-dodecanimidoyl-10-imino-9-nonylpentacos-6-en-1-amine

9-dodecanimidoyl-10-imino-9-nonylpentacos-6-en-1-amine (PubChem CID 57047580) has the molecular formula C46H91N3 and a molecular weight of 686.25 g/mol. Its IUPAC name is 9-dodecanimidoyl-10-imino-9-nonylpentacos-6-en-1-amine.

Molecular Properties

Compound Name9-dodecanimidoyl-10-imino-9-nonylpentacos-6-en-1-amine
PubChem CID57047580
Molecular FormulaC46H91N3
Molecular Weight686.25 g/mol
Exact Mass685.72
IUPAC Name9-dodecanimidoyl-10-imino-9-nonylpentacos-6-en-1-amine
SMILES[H]/N=C(\CCCCCCCCCCC)C(CC=CCCCCCN)(CCCCCCCCC)/C(CCCCCCCCCCCCCCC)=N/[H]
InChIInChI=1S/C46H91N3/c1-4-7-10-13-16-18-19-20-21-23-25-30-35-40-45(49)46(41-36-31-26-15-12-9-6-3,42-37-32-27-28-33-38-43-47)44(48)39-34-29-24-22-17-14-11-8-5-2/h32,37,48-49H,4-31,33-36,38-43,47H2,1-3H3/b37-32?,48-44+,49-45+
InChIKeyBFFRELQGKFBFPK-CAAGUERCSA-N
XLogP16.02
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds41
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.25
LogP ≤ 516.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

(14E,18E,22E)-13,13,14-trimethyltetracosa-14,18,22-triene-1,12-diamine
CID 88922317
(7E,11E,15E)-6,6,7-trimethylheptadeca-7,11,15-triene-1,5-diamine
CID 88922494
(9Z)-3-ethyl-4-imino-9-[3-(4-oct-1-en-3-yl-2,3-dihydronaphthalen-1-yl)propyl]dodeca-9,11-dien-1-amine
CID 88933574
(E)-10-methanimidoyl-2,7,7,9,12-pentamethyltridec-4-ene-1,12-diamine
CID 89050567
3-(Cycloundecen-1-yl)-2-iminocycloundecan-1-amine
CID 91393172
4-[4-[3-ethyl-3-[(E)-4-imino-3-methylhex-1-enyl]cyclopentyl]cyclohexyl]butan-1-amine
CID 117907562
5-(6-Imino-2,7-dimethylcyclodeca-1,9-dien-1-yl)pentan-1-amine
CID 123137693
7-Ethanimidoyl-6-(2-methylprop-2-enimidoyl)undec-9-en-1-amine
CID 123172137
(Z)-10-(3,5-dimethylheptyl)-4-ethyl-2,7,12,12,14,14-hexamethylheptadec-5-en-9-amine
CID 129288005
(E,7R,9S)-13-imino-N,2,9-trimethylpentadec-4-en-7-amine
CID 138632933
(Z)-18,18-diethylicos-9-en-1-amine
CID 141240247
(E)-4-ethanimidoyl-6-[(2-imino-5-methylidenecyclohexyl)methyl]-8,8,9,9,11,11,12,12-octamethyltridec-6-en-2-amine
CID 145436103

Frequently Asked Questions

What is the IUPAC name of 9-dodecanimidoyl-10-imino-9-nonylpentacos-6-en-1-amine?
The IUPAC name of 9-dodecanimidoyl-10-imino-9-nonylpentacos-6-en-1-amine (CID 57047580) is 9-dodecanimidoyl-10-imino-9-nonylpentacos-6-en-1-amine.
What is the SMILES notation for 9-dodecanimidoyl-10-imino-9-nonylpentacos-6-en-1-amine?
The canonical SMILES for 9-dodecanimidoyl-10-imino-9-nonylpentacos-6-en-1-amine is [H]/N=C(\CCCCCCCCCCC)C(CC=CCCCCCN)(CCCCCCCCC)/C(CCCCCCCCCCCCCCC)=N/[H].
What is the InChIKey of 9-dodecanimidoyl-10-imino-9-nonylpentacos-6-en-1-amine?
The InChIKey is BFFRELQGKFBFPK-CAAGUERCSA-N. The full InChI is InChI=1S/C46H91N3/c1-4-7-10-13-16-18-19-20-21-23-25-30-35-40-45(49)46(41-36-31-26-15-12-9-6-3,42-37-32-27-28-33-38-43-47)44(48)39-34-29-24-22-17-14-11-8-5-2/h32,37,48-49H,4-31,33-36,38-43,47H2,1-3H3/b37-32?,48-44+,49-45+.
What are the key properties of 9-dodecanimidoyl-10-imino-9-nonylpentacos-6-en-1-amine?
9-dodecanimidoyl-10-imino-9-nonylpentacos-6-en-1-amine has a molecular weight of 686.25 g/mol, XLogP of 16.02, 41 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-dodecanimidoyl-10-imino-9-nonylpentacos-6-en-1-amine is sourced from PubChem (CID 57047580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).