5-methylidene-9-N,9-N-bis[(9Z,12Z)-octadeca-9,12-dienyl]dec-9-ene-1,9-diamine

C47H86N2 — CID 146350038

IUPAC5-methylidene-9-N,9-N-bis[(9Z,12Z)-octadeca-9,12-dienyl]dec-9-ene-1,9-diamine
SMILESC=C(CCCCN)CCCC(=C)N(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C47H86N2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-44-49(47(4)42-39-41-46(3)40-35-36-43-48)45-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22H,3-12,17-18,23-45,48H2,1-2H3/b15-13-,16-14-,21-19-,22-20-
InChIKeySAXOQPTVRKDURM-KWXKLSQISA-N
MW679.22 g/mol
LogP15.28
Rot. Bonds39

About 5-methylidene-9-N,9-N-bis[(9Z,12Z)-octadeca-9,12-dienyl]dec-9-ene-1,9-diamine

5-methylidene-9-N,9-N-bis[(9Z,12Z)-octadeca-9,12-dienyl]dec-9-ene-1,9-diamine (PubChem CID 146350038) has the molecular formula C47H86N2 and a molecular weight of 679.22 g/mol. Its IUPAC name is 5-methylidene-9-N,9-N-bis[(9Z,12Z)-octadeca-9,12-dienyl]dec-9-ene-1,9-diamine.

Molecular Properties

Compound Name5-methylidene-9-N,9-N-bis[(9Z,12Z)-octadeca-9,12-dienyl]dec-9-ene-1,9-diamine
PubChem CID146350038
Molecular FormulaC47H86N2
Molecular Weight679.22 g/mol
Exact Mass678.68
IUPAC Name5-methylidene-9-N,9-N-bis[(9Z,12Z)-octadeca-9,12-dienyl]dec-9-ene-1,9-diamine
SMILESC=C(CCCCN)CCCC(=C)N(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C47H86N2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-44-49(47(4)42-39-41-46(3)40-35-36-43-48)45-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22H,3-12,17-18,23-45,48H2,1-2H3/b15-13-,16-14-,21-19-,22-20-
InChIKeySAXOQPTVRKDURM-KWXKLSQISA-N
XLogP15.28
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds39
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.22
LogP ≤ 515.28
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 5-methylidene-9-N,9-N-bis[(9Z,12Z)-octadeca-9,12-dienyl]dec-9-ene-1,9-diamine?
The IUPAC name of 5-methylidene-9-N,9-N-bis[(9Z,12Z)-octadeca-9,12-dienyl]dec-9-ene-1,9-diamine (CID 146350038) is 5-methylidene-9-N,9-N-bis[(9Z,12Z)-octadeca-9,12-dienyl]dec-9-ene-1,9-diamine.
What is the SMILES notation for 5-methylidene-9-N,9-N-bis[(9Z,12Z)-octadeca-9,12-dienyl]dec-9-ene-1,9-diamine?
The canonical SMILES for 5-methylidene-9-N,9-N-bis[(9Z,12Z)-octadeca-9,12-dienyl]dec-9-ene-1,9-diamine is C=C(CCCCN)CCCC(=C)N(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of 5-methylidene-9-N,9-N-bis[(9Z,12Z)-octadeca-9,12-dienyl]dec-9-ene-1,9-diamine?
The InChIKey is SAXOQPTVRKDURM-KWXKLSQISA-N. The full InChI is InChI=1S/C47H86N2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-44-49(47(4)42-39-41-46(3)40-35-36-43-48)45-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22H,3-12,17-18,23-45,48H2,1-2H3/b15-13-,16-14-,21-19-,22-20-.
What are the key properties of 5-methylidene-9-N,9-N-bis[(9Z,12Z)-octadeca-9,12-dienyl]dec-9-ene-1,9-diamine?
5-methylidene-9-N,9-N-bis[(9Z,12Z)-octadeca-9,12-dienyl]dec-9-ene-1,9-diamine has a molecular weight of 679.22 g/mol, XLogP of 15.28, 39 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylidene-9-N,9-N-bis[(9Z,12Z)-octadeca-9,12-dienyl]dec-9-ene-1,9-diamine is sourced from PubChem (CID 146350038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).