9-[(Z)-but-2-en-2-yl]imino-8-N,8-N-di(nonyl)undec-10-ene-1,8-diamine;(3Z,5E)-2,6-dimethylocta-1,3,5-triene

C43H81N3 — CID 168879557

IUPAC9-[(Z)-but-2-en-2-yl]imino-8-N,8-N-di(nonyl)undec-10-ene-1,8-diamine;(3Z,5E)-2,6-dimethylocta-1,3,5-triene
SMILESC=C(C)/C=C\C=C(/C)CC.C=C/C(=N\C(C)=C/C)C(CCCCCCCN)N(CCCCCCCCC)CCCCCCCCC
InChIInChI=1S/C33H65N3.C10H16/c1-6-10-12-14-16-21-25-29-36(30-26-22-17-15-13-11-7-2)33(27-23-19-18-20-24-28-34)32(9-4)35-31(5)8-3;1-5-10(4)8-6-7-9(2)3/h8-9,33H,4,6-7,10-30,34H2,1-3,5H3;6-8H,2,5H2,1,3-4H3/b31-8-,35-32+;7-6-,10-8+
InChIKeyNEMPCQNHGLCTQS-GPKBVMKXSA-N
MW640.14 g/mol
LogP13.48
Rot. Bonds30

About 9-[(Z)-but-2-en-2-yl]imino-8-N,8-N-di(nonyl)undec-10-ene-1,8-diamine;(3Z,5E)-2,6-dimethylocta-1,3,5-triene

9-[(Z)-but-2-en-2-yl]imino-8-N,8-N-di(nonyl)undec-10-ene-1,8-diamine;(3Z,5E)-2,6-dimethylocta-1,3,5-triene (PubChem CID 168879557) has the molecular formula C43H81N3 and a molecular weight of 640.14 g/mol. Its IUPAC name is 9-[(Z)-but-2-en-2-yl]imino-8-N,8-N-di(nonyl)undec-10-ene-1,8-diamine;(3Z,5E)-2,6-dimethylocta-1,3,5-triene.

Molecular Properties

Compound Name9-[(Z)-but-2-en-2-yl]imino-8-N,8-N-di(nonyl)undec-10-ene-1,8-diamine;(3Z,5E)-2,6-dimethylocta-1,3,5-triene
PubChem CID168879557
Molecular FormulaC43H81N3
Molecular Weight640.14 g/mol
Exact Mass639.64
IUPAC Name9-[(Z)-but-2-en-2-yl]imino-8-N,8-N-di(nonyl)undec-10-ene-1,8-diamine;(3Z,5E)-2,6-dimethylocta-1,3,5-triene
SMILESC=C(C)/C=C\C=C(/C)CC.C=C/C(=N\C(C)=C/C)C(CCCCCCCN)N(CCCCCCCCC)CCCCCCCCC
InChIInChI=1S/C33H65N3.C10H16/c1-6-10-12-14-16-21-25-29-36(30-26-22-17-15-13-11-7-2)33(27-23-19-18-20-24-28-34)32(9-4)35-31(5)8-3;1-5-10(4)8-6-7-9(2)3/h8-9,33H,4,6-7,10-30,34H2,1-3,5H3;6-8H,2,5H2,1,3-4H3/b31-8-,35-32+;7-6-,10-8+
InChIKeyNEMPCQNHGLCTQS-GPKBVMKXSA-N
XLogP13.48
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.14
LogP ≤ 513.48
H-Bond Donors ≤ 51
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': 'polyene', 'substructure': 'N/A'}

Analyze 9-[(Z)-but-2-en-2-yl]imino-8-N,8-N-di(nonyl)undec-10-ene-1,8-diamine;(3Z,5E)-2,6-dimethylocta-1,3,5-triene with MolForge

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Related Compounds

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dodecan-1-amine;prop-2-enoic acid
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octadecan-1-amine;prop-2-enoic acid
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Frequently Asked Questions

What is the IUPAC name of 9-[(Z)-but-2-en-2-yl]imino-8-N,8-N-di(nonyl)undec-10-ene-1,8-diamine;(3Z,5E)-2,6-dimethylocta-1,3,5-triene?
The IUPAC name of 9-[(Z)-but-2-en-2-yl]imino-8-N,8-N-di(nonyl)undec-10-ene-1,8-diamine;(3Z,5E)-2,6-dimethylocta-1,3,5-triene (CID 168879557) is 9-[(Z)-but-2-en-2-yl]imino-8-N,8-N-di(nonyl)undec-10-ene-1,8-diamine;(3Z,5E)-2,6-dimethylocta-1,3,5-triene.
What is the SMILES notation for 9-[(Z)-but-2-en-2-yl]imino-8-N,8-N-di(nonyl)undec-10-ene-1,8-diamine;(3Z,5E)-2,6-dimethylocta-1,3,5-triene?
The canonical SMILES for 9-[(Z)-but-2-en-2-yl]imino-8-N,8-N-di(nonyl)undec-10-ene-1,8-diamine;(3Z,5E)-2,6-dimethylocta-1,3,5-triene is C=C(C)/C=C\C=C(/C)CC.C=C/C(=N\C(C)=C/C)C(CCCCCCCN)N(CCCCCCCCC)CCCCCCCCC.
What is the InChIKey of 9-[(Z)-but-2-en-2-yl]imino-8-N,8-N-di(nonyl)undec-10-ene-1,8-diamine;(3Z,5E)-2,6-dimethylocta-1,3,5-triene?
The InChIKey is NEMPCQNHGLCTQS-GPKBVMKXSA-N. The full InChI is InChI=1S/C33H65N3.C10H16/c1-6-10-12-14-16-21-25-29-36(30-26-22-17-15-13-11-7-2)33(27-23-19-18-20-24-28-34)32(9-4)35-31(5)8-3;1-5-10(4)8-6-7-9(2)3/h8-9,33H,4,6-7,10-30,34H2,1-3,5H3;6-8H,2,5H2,1,3-4H3/b31-8-,35-32+;7-6-,10-8+.
What are the key properties of 9-[(Z)-but-2-en-2-yl]imino-8-N,8-N-di(nonyl)undec-10-ene-1,8-diamine;(3Z,5E)-2,6-dimethylocta-1,3,5-triene?
9-[(Z)-but-2-en-2-yl]imino-8-N,8-N-di(nonyl)undec-10-ene-1,8-diamine;(3Z,5E)-2,6-dimethylocta-1,3,5-triene has a molecular weight of 640.14 g/mol, XLogP of 13.48, 30 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(Z)-but-2-en-2-yl]imino-8-N,8-N-di(nonyl)undec-10-ene-1,8-diamine;(3Z,5E)-2,6-dimethylocta-1,3,5-triene is sourced from PubChem (CID 168879557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).