2-amino-6-[[2-amino-5-(1-aminoethylideneamino)pentyl]amino]-N-dodecyl-N-tetradecylhexanamide trichloride

C39H82Cl3N6O-3 — CID 161021752

IUPAC2-amino-6-[[2-amino-5-(1-aminoethylideneamino)pentyl]amino]-N-dodecyl-N-tetradecylhexanamide trichloride
SMILESCCCCCCCCCCCCCCN(CCCCCCCCCCCC)C(=O)C(N)CCCCNCC(N)CCC/N=C(\C)N.[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C39H82N6O.3ClH/c1-4-6-8-10-12-14-16-17-19-21-23-27-34-45(33-26-22-20-18-15-13-11-9-7-5-2)39(46)38(42)30-24-25-31-43-35-37(41)29-28-32-44-36(3)40;;;/h37-38,43H,4-35,41-42H2,1-3H3,(H2,40,44);3*1H/p-3
InChIKeyXEDFMHHQVIZRHM-UHFFFAOYSA-K
MW757.48 g/mol
LogP0.02
Rot. Bonds36

About 2-amino-6-[[2-amino-5-(1-aminoethylideneamino)pentyl]amino]-N-dodecyl-N-tetradecylhexanamide trichloride

2-amino-6-[[2-amino-5-(1-aminoethylideneamino)pentyl]amino]-N-dodecyl-N-tetradecylhexanamide trichloride (PubChem CID 161021752) has the molecular formula C39H82Cl3N6O-3 and a molecular weight of 757.48 g/mol. Its IUPAC name is 2-amino-6-[[2-amino-5-(1-aminoethylideneamino)pentyl]amino]-N-dodecyl-N-tetradecylhexanamide trichloride.

Molecular Properties

Compound Name2-amino-6-[[2-amino-5-(1-aminoethylideneamino)pentyl]amino]-N-dodecyl-N-tetradecylhexanamide trichloride
PubChem CID161021752
Molecular FormulaC39H82Cl3N6O-3
Molecular Weight757.48 g/mol
Exact Mass755.56
IUPAC Name2-amino-6-[[2-amino-5-(1-aminoethylideneamino)pentyl]amino]-N-dodecyl-N-tetradecylhexanamide trichloride
SMILESCCCCCCCCCCCCCCN(CCCCCCCCCCCC)C(=O)C(N)CCCCNCC(N)CCC/N=C(\C)N.[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C39H82N6O.3ClH/c1-4-6-8-10-12-14-16-17-19-21-23-27-34-45(33-26-22-20-18-15-13-11-9-7-5-2)39(46)38(42)30-24-25-31-43-35-37(41)29-28-32-44-36(3)40;;;/h37-38,43H,4-35,41-42H2,1-3H3,(H2,40,44);3*1H/p-3
InChIKeyXEDFMHHQVIZRHM-UHFFFAOYSA-K
XLogP0.02
TPSA122.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500757.48
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[2-amino-3-[dodecyl(hexadecyl)amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide
CID 87104546
2-amino-N-[2-amino-3-[hexadecyl(octadecyl)amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide
CID 123539871
2-amino-5-[[amino(nitramido)methylidene]amino]-N,N-diheptylpentanamide
CID 135364274
2-amino-N-[2-amino-3-[hexadecyl-[(Z)-octadec-9-enyl]amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide trichloride
CID 160538070
(2R)-2-amino-N,N-dipentylpentanamide
CID 93372351
(2S)-6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide
CID 173101884
(2S)-6-amino-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide
CID 142476227
(2S,5S)-2,3,5-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide
CID 156756243
2,3,5-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide;trihydrochloride
CID 173007460
(2R)-2-amino-N,N-dihexyl-4-methylsulfanylbutanamide
CID 104907780
(2R)-2-amino-N,N-dibutylpentanamide
CID 103793770
2,6-diamino-N-[2-[2,6-diaminohexanoyl-[(E)-octadec-9-enyl]amino]ethyl]-N-[(E)-octadec-9-enyl]hexanamide
CID 23599721

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[2-amino-5-(1-aminoethylideneamino)pentyl]amino]-N-dodecyl-N-tetradecylhexanamide trichloride?
The IUPAC name of 2-amino-6-[[2-amino-5-(1-aminoethylideneamino)pentyl]amino]-N-dodecyl-N-tetradecylhexanamide trichloride (CID 161021752) is 2-amino-6-[[2-amino-5-(1-aminoethylideneamino)pentyl]amino]-N-dodecyl-N-tetradecylhexanamide trichloride.
What is the SMILES notation for 2-amino-6-[[2-amino-5-(1-aminoethylideneamino)pentyl]amino]-N-dodecyl-N-tetradecylhexanamide trichloride?
The canonical SMILES for 2-amino-6-[[2-amino-5-(1-aminoethylideneamino)pentyl]amino]-N-dodecyl-N-tetradecylhexanamide trichloride is CCCCCCCCCCCCCCN(CCCCCCCCCCCC)C(=O)C(N)CCCCNCC(N)CCC/N=C(\C)N.[Cl-].[Cl-].[Cl-].
What is the InChIKey of 2-amino-6-[[2-amino-5-(1-aminoethylideneamino)pentyl]amino]-N-dodecyl-N-tetradecylhexanamide trichloride?
The InChIKey is XEDFMHHQVIZRHM-UHFFFAOYSA-K. The full InChI is InChI=1S/C39H82N6O.3ClH/c1-4-6-8-10-12-14-16-17-19-21-23-27-34-45(33-26-22-20-18-15-13-11-9-7-5-2)39(46)38(42)30-24-25-31-43-35-37(41)29-28-32-44-36(3)40;;;/h37-38,43H,4-35,41-42H2,1-3H3,(H2,40,44);3*1H/p-3.
What are the key properties of 2-amino-6-[[2-amino-5-(1-aminoethylideneamino)pentyl]amino]-N-dodecyl-N-tetradecylhexanamide trichloride?
2-amino-6-[[2-amino-5-(1-aminoethylideneamino)pentyl]amino]-N-dodecyl-N-tetradecylhexanamide trichloride has a molecular weight of 757.48 g/mol, XLogP of 0.02, 36 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[2-amino-5-(1-aminoethylideneamino)pentyl]amino]-N-dodecyl-N-tetradecylhexanamide trichloride is sourced from PubChem (CID 161021752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).