N'-[(9Z,12Z)-heptadeca-9,12-dienyl]-N,N-dimethyl-3-methylidene-5-[(12Z,15Z)-3-methylideneicosa-12,15-dienyl]heptane-1,7-diamine

C48H88N2 — CID 146385702

IUPACN'-[(9Z,12Z)-heptadeca-9,12-dienyl]-N,N-dimethyl-3-methylidene-5-[(12Z,15Z)-3-methylideneicosa-12,15-dienyl]heptane-1,7-diamine
SMILESC=C(CCCCCCCC/C=C\C/C=C\CCCC)CCC(CCNCCCCCCCC/C=C\C/C=C\CCCC)CC(=C)CCN(C)C
InChIInChI=1S/C48H88N2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-46(3)38-39-48(45-47(4)41-44-50(5)6)40-43-49-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h13-16,19-22,48-49H,3-4,7-12,17-18,23-45H2,1-2,5-6H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyKHFVKJWWGXFPPB-KWXKLSQISA-N
MW693.25 g/mol
LogP15.05
Rot. Bonds39

About N'-[(9Z,12Z)-heptadeca-9,12-dienyl]-N,N-dimethyl-3-methylidene-5-[(12Z,15Z)-3-methylideneicosa-12,15-dienyl]heptane-1,7-diamine

N'-[(9Z,12Z)-heptadeca-9,12-dienyl]-N,N-dimethyl-3-methylidene-5-[(12Z,15Z)-3-methylideneicosa-12,15-dienyl]heptane-1,7-diamine (PubChem CID 146385702) has the molecular formula C48H88N2 and a molecular weight of 693.25 g/mol. Its IUPAC name is N'-[(9Z,12Z)-heptadeca-9,12-dienyl]-N,N-dimethyl-3-methylidene-5-[(12Z,15Z)-3-methylideneicosa-12,15-dienyl]heptane-1,7-diamine.

Molecular Properties

Compound NameN'-[(9Z,12Z)-heptadeca-9,12-dienyl]-N,N-dimethyl-3-methylidene-5-[(12Z,15Z)-3-methylideneicosa-12,15-dienyl]heptane-1,7-diamine
PubChem CID146385702
Molecular FormulaC48H88N2
Molecular Weight693.25 g/mol
Exact Mass692.69
IUPAC NameN'-[(9Z,12Z)-heptadeca-9,12-dienyl]-N,N-dimethyl-3-methylidene-5-[(12Z,15Z)-3-methylideneicosa-12,15-dienyl]heptane-1,7-diamine
SMILESC=C(CCCCCCCC/C=C\C/C=C\CCCC)CCC(CCNCCCCCCCC/C=C\C/C=C\CCCC)CC(=C)CCN(C)C
InChIInChI=1S/C48H88N2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-46(3)38-39-48(45-47(4)41-44-50(5)6)40-43-49-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h13-16,19-22,48-49H,3-4,7-12,17-18,23-45H2,1-2,5-6H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyKHFVKJWWGXFPPB-KWXKLSQISA-N
XLogP15.05
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds39
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.25
LogP ≤ 515.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(9Z,12Z)-heptadeca-9,12-dienyl]-N,N-dimethyl-3-methylidene-5-[(12Z,15Z)-3-methylideneicosa-12,15-dienyl]heptane-1,7-diamine?
The IUPAC name of N'-[(9Z,12Z)-heptadeca-9,12-dienyl]-N,N-dimethyl-3-methylidene-5-[(12Z,15Z)-3-methylideneicosa-12,15-dienyl]heptane-1,7-diamine (CID 146385702) is N'-[(9Z,12Z)-heptadeca-9,12-dienyl]-N,N-dimethyl-3-methylidene-5-[(12Z,15Z)-3-methylideneicosa-12,15-dienyl]heptane-1,7-diamine.
What is the SMILES notation for N'-[(9Z,12Z)-heptadeca-9,12-dienyl]-N,N-dimethyl-3-methylidene-5-[(12Z,15Z)-3-methylideneicosa-12,15-dienyl]heptane-1,7-diamine?
The canonical SMILES for N'-[(9Z,12Z)-heptadeca-9,12-dienyl]-N,N-dimethyl-3-methylidene-5-[(12Z,15Z)-3-methylideneicosa-12,15-dienyl]heptane-1,7-diamine is C=C(CCCCCCCC/C=C\C/C=C\CCCC)CCC(CCNCCCCCCCC/C=C\C/C=C\CCCC)CC(=C)CCN(C)C.
What is the InChIKey of N'-[(9Z,12Z)-heptadeca-9,12-dienyl]-N,N-dimethyl-3-methylidene-5-[(12Z,15Z)-3-methylideneicosa-12,15-dienyl]heptane-1,7-diamine?
The InChIKey is KHFVKJWWGXFPPB-KWXKLSQISA-N. The full InChI is InChI=1S/C48H88N2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-46(3)38-39-48(45-47(4)41-44-50(5)6)40-43-49-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h13-16,19-22,48-49H,3-4,7-12,17-18,23-45H2,1-2,5-6H3/b15-13-,16-14-,21-19-,22-20-.
What are the key properties of N'-[(9Z,12Z)-heptadeca-9,12-dienyl]-N,N-dimethyl-3-methylidene-5-[(12Z,15Z)-3-methylideneicosa-12,15-dienyl]heptane-1,7-diamine?
N'-[(9Z,12Z)-heptadeca-9,12-dienyl]-N,N-dimethyl-3-methylidene-5-[(12Z,15Z)-3-methylideneicosa-12,15-dienyl]heptane-1,7-diamine has a molecular weight of 693.25 g/mol, XLogP of 15.05, 39 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(9Z,12Z)-heptadeca-9,12-dienyl]-N,N-dimethyl-3-methylidene-5-[(12Z,15Z)-3-methylideneicosa-12,15-dienyl]heptane-1,7-diamine is sourced from PubChem (CID 146385702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).