(5E)-9-N-methyl-9-N-[8-(7-methyloctylamino)non-8-enyl]-2-N-(10-methylundecyl)deca-1,5,9-triene-2,9-diamine

C41H79N3 — CID 135302591

IUPAC(5E)-9-N-methyl-9-N-[8-(7-methyloctylamino)non-8-enyl]-2-N-(10-methylundecyl)deca-1,5,9-triene-2,9-diamine
SMILESC=C(CC/C=C/CCC(=C)N(C)CCCCCCCC(=C)NCCCCCCC(C)C)NCCCCCCCCCC(C)C
InChIInChI=1S/C41H79N3/c1-37(2)29-21-13-10-9-11-18-26-34-42-40(6)32-24-15-16-25-33-41(7)44(8)36-28-20-12-14-23-31-39(5)43-35-27-19-17-22-30-38(3)4/h15-16,37-38,42-43H,5-7,9-14,17-36H2,1-4,8H3/b16-15+
InChIKeyLFRGRTDYLHSETL-FOCLMDBBSA-N
MW614.10 g/mol
LogP12.48
Rot. Bonds34

About (5E)-9-N-methyl-9-N-[8-(7-methyloctylamino)non-8-enyl]-2-N-(10-methylundecyl)deca-1,5,9-triene-2,9-diamine

(5E)-9-N-methyl-9-N-[8-(7-methyloctylamino)non-8-enyl]-2-N-(10-methylundecyl)deca-1,5,9-triene-2,9-diamine (PubChem CID 135302591) has the molecular formula C41H79N3 and a molecular weight of 614.10 g/mol. Its IUPAC name is (5E)-9-N-methyl-9-N-[8-(7-methyloctylamino)non-8-enyl]-2-N-(10-methylundecyl)deca-1,5,9-triene-2,9-diamine.

Molecular Properties

Compound Name(5E)-9-N-methyl-9-N-[8-(7-methyloctylamino)non-8-enyl]-2-N-(10-methylundecyl)deca-1,5,9-triene-2,9-diamine
PubChem CID135302591
Molecular FormulaC41H79N3
Molecular Weight614.10 g/mol
Exact Mass613.63
IUPAC Name(5E)-9-N-methyl-9-N-[8-(7-methyloctylamino)non-8-enyl]-2-N-(10-methylundecyl)deca-1,5,9-triene-2,9-diamine
SMILESC=C(CC/C=C/CCC(=C)N(C)CCCCCCCC(=C)NCCCCCCC(C)C)NCCCCCCCCCC(C)C
InChIInChI=1S/C41H79N3/c1-37(2)29-21-13-10-9-11-18-26-34-42-40(6)32-24-15-16-25-33-41(7)44(8)36-28-20-12-14-23-31-39(5)43-35-27-19-17-22-30-38(3)4/h15-16,37-38,42-43H,5-7,9-14,17-36H2,1-4,8H3/b16-15+
InChIKeyLFRGRTDYLHSETL-FOCLMDBBSA-N
XLogP12.48
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.10
LogP ≤ 512.48
H-Bond Donors ≤ 52
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 (5E)-9-N-methyl-9-N-[8-(7-methyloctylamino)non-8-enyl]-2-N-(10-methylundecyl)deca-1,5,9-triene-2,9-diamine?
The IUPAC name of (5E)-9-N-methyl-9-N-[8-(7-methyloctylamino)non-8-enyl]-2-N-(10-methylundecyl)deca-1,5,9-triene-2,9-diamine (CID 135302591) is (5E)-9-N-methyl-9-N-[8-(7-methyloctylamino)non-8-enyl]-2-N-(10-methylundecyl)deca-1,5,9-triene-2,9-diamine.
What is the SMILES notation for (5E)-9-N-methyl-9-N-[8-(7-methyloctylamino)non-8-enyl]-2-N-(10-methylundecyl)deca-1,5,9-triene-2,9-diamine?
The canonical SMILES for (5E)-9-N-methyl-9-N-[8-(7-methyloctylamino)non-8-enyl]-2-N-(10-methylundecyl)deca-1,5,9-triene-2,9-diamine is C=C(CC/C=C/CCC(=C)N(C)CCCCCCCC(=C)NCCCCCCC(C)C)NCCCCCCCCCC(C)C.
What is the InChIKey of (5E)-9-N-methyl-9-N-[8-(7-methyloctylamino)non-8-enyl]-2-N-(10-methylundecyl)deca-1,5,9-triene-2,9-diamine?
The InChIKey is LFRGRTDYLHSETL-FOCLMDBBSA-N. The full InChI is InChI=1S/C41H79N3/c1-37(2)29-21-13-10-9-11-18-26-34-42-40(6)32-24-15-16-25-33-41(7)44(8)36-28-20-12-14-23-31-39(5)43-35-27-19-17-22-30-38(3)4/h15-16,37-38,42-43H,5-7,9-14,17-36H2,1-4,8H3/b16-15+.
What are the key properties of (5E)-9-N-methyl-9-N-[8-(7-methyloctylamino)non-8-enyl]-2-N-(10-methylundecyl)deca-1,5,9-triene-2,9-diamine?
(5E)-9-N-methyl-9-N-[8-(7-methyloctylamino)non-8-enyl]-2-N-(10-methylundecyl)deca-1,5,9-triene-2,9-diamine has a molecular weight of 614.10 g/mol, XLogP of 12.48, 34 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-9-N-methyl-9-N-[8-(7-methyloctylamino)non-8-enyl]-2-N-(10-methylundecyl)deca-1,5,9-triene-2,9-diamine is sourced from PubChem (CID 135302591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).