7-(6-aminohexyl)-N'-[(Z)-undec-2-enyl]tridecane-1,13-diamine

C30H63N3 — CID 139942222

IUPAC7-(6-aminohexyl)-N'-[(Z)-undec-2-enyl]tridecane-1,13-diamine
SMILESCCCCCCCC/C=C\CNCCCCCCC(CCCCCCN)CCCCCCN
InChIInChI=1S/C30H63N3/c1-2-3-4-5-6-7-8-14-21-28-33-29-22-15-11-18-25-30(23-16-9-12-19-26-31)24-17-10-13-20-27-32/h14,21,30,33H,2-13,15-20,22-29,31-32H2,1H3/b21-14-
InChIKeyXIIORFRZIRGJGH-STZFKDTASA-N
MW465.86 g/mol
LogP8.27
Rot. Bonds28

About 7-(6-aminohexyl)-N'-[(Z)-undec-2-enyl]tridecane-1,13-diamine

7-(6-aminohexyl)-N'-[(Z)-undec-2-enyl]tridecane-1,13-diamine (PubChem CID 139942222) has the molecular formula C30H63N3 and a molecular weight of 465.86 g/mol. Its IUPAC name is 7-(6-aminohexyl)-N'-[(Z)-undec-2-enyl]tridecane-1,13-diamine.

Molecular Properties

Compound Name7-(6-aminohexyl)-N'-[(Z)-undec-2-enyl]tridecane-1,13-diamine
PubChem CID139942222
Molecular FormulaC30H63N3
Molecular Weight465.86 g/mol
Exact Mass465.50
IUPAC Name7-(6-aminohexyl)-N'-[(Z)-undec-2-enyl]tridecane-1,13-diamine
SMILESCCCCCCCC/C=C\CNCCCCCCC(CCCCCCN)CCCCCCN
InChIInChI=1S/C30H63N3/c1-2-3-4-5-6-7-8-14-21-28-33-29-22-15-11-18-25-30(23-16-9-12-19-26-31)24-17-10-13-20-27-32/h14,21,30,33H,2-13,15-20,22-29,31-32H2,1H3/b21-14-
InChIKeyXIIORFRZIRGJGH-STZFKDTASA-N
XLogP8.27
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.86
LogP ≤ 58.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 7-(6-aminohexyl)-N'-[(Z)-undec-2-enyl]tridecane-1,13-diamine?
The IUPAC name of 7-(6-aminohexyl)-N'-[(Z)-undec-2-enyl]tridecane-1,13-diamine (CID 139942222) is 7-(6-aminohexyl)-N'-[(Z)-undec-2-enyl]tridecane-1,13-diamine.
What is the SMILES notation for 7-(6-aminohexyl)-N'-[(Z)-undec-2-enyl]tridecane-1,13-diamine?
The canonical SMILES for 7-(6-aminohexyl)-N'-[(Z)-undec-2-enyl]tridecane-1,13-diamine is CCCCCCCC/C=C\CNCCCCCCC(CCCCCCN)CCCCCCN.
What is the InChIKey of 7-(6-aminohexyl)-N'-[(Z)-undec-2-enyl]tridecane-1,13-diamine?
The InChIKey is XIIORFRZIRGJGH-STZFKDTASA-N. The full InChI is InChI=1S/C30H63N3/c1-2-3-4-5-6-7-8-14-21-28-33-29-22-15-11-18-25-30(23-16-9-12-19-26-31)24-17-10-13-20-27-32/h14,21,30,33H,2-13,15-20,22-29,31-32H2,1H3/b21-14-.
What are the key properties of 7-(6-aminohexyl)-N'-[(Z)-undec-2-enyl]tridecane-1,13-diamine?
7-(6-aminohexyl)-N'-[(Z)-undec-2-enyl]tridecane-1,13-diamine has a molecular weight of 465.86 g/mol, XLogP of 8.27, 28 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-aminohexyl)-N'-[(Z)-undec-2-enyl]tridecane-1,13-diamine is sourced from PubChem (CID 139942222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).