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

C39H80Cl3N6O2-3 — CID 158562084

IUPAC2-amino-6-[[2-amino-5-(1-aminoethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide trichloride
SMILESCCCCCCCCCCCCCCN(CCCCCCCCCCCC)C(=O)C(N)CCCCNC(=O)C(N)CCC/N=C(\C)N.[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C39H80N6O2.3ClH/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(47)37(42)29-24-25-31-44-38(46)36(41)30-28-32-43-35(3)40;;;/h36-37H,4-34,41-42H2,1-3H3,(H2,40,43)(H,44,46);3*1H/p-3
InChIKeyUFXMQAHMTCXSSU-UHFFFAOYSA-K
MW771.47 g/mol
LogP-0.45
Rot. Bonds35

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

2-amino-6-[[2-amino-5-(1-aminoethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide trichloride (PubChem CID 158562084) has the molecular formula C39H80Cl3N6O2-3 and a molecular weight of 771.47 g/mol. Its IUPAC name is 2-amino-6-[[2-amino-5-(1-aminoethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide trichloride.

Molecular Properties

Compound Name2-amino-6-[[2-amino-5-(1-aminoethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide trichloride
PubChem CID158562084
Molecular FormulaC39H80Cl3N6O2-3
Molecular Weight771.47 g/mol
Exact Mass769.54
IUPAC Name2-amino-6-[[2-amino-5-(1-aminoethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide trichloride
SMILESCCCCCCCCCCCCCCN(CCCCCCCCCCCC)C(=O)C(N)CCCCNC(=O)C(N)CCC/N=C(\C)N.[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C39H80N6O2.3ClH/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(47)37(42)29-24-25-31-44-38(46)36(41)30-28-32-43-35(3)40;;;/h36-37H,4-34,41-42H2,1-3H3,(H2,40,43)(H,44,46);3*1H/p-3
InChIKeyUFXMQAHMTCXSSU-UHFFFAOYSA-K
XLogP-0.45
TPSA139.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500771.47
LogP ≤ 5-0.45
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'}

Analyze 2-amino-6-[[2-amino-5-(1-aminoethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide trichloride with MolForge

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Related Compounds

(2S)-2-amino-5-(diaminomethylideneamino)-N-dodecylpentanamide
CID 10497449
palmitoyl-Arg-Arg-Arg-NH2
CID 11297105
myristoyl-Arg-Arg-Arg-NH2
CID 11411403
(2S)-2-amino-N,N-didecyl-5-(diaminomethylideneamino)pentanamide;trihydrochloride
CID 145953612
(2S)-2-amino-5-(diaminomethylideneamino)-N,N-dioctylpentanamide;trihydrochloride
CID 145958043
(2S)-2-amino-5-(diaminomethylideneamino)-N,N-di(nonyl)pentanamide;trihydrochloride
CID 145958359
2-[[2-[3-[4-(3-aminopropylamino)butylamino]propylamino]acetyl]amino]-5-(diaminomethylideneamino)-N,N-dioctadecylpentanamide
CID 10795864
2-amino-5-(diaminomethylideneamino)-N,N-dioctadecylpentanamide
CID 44315316
(2S)-2-amino-5-(diaminomethylideneamino)-N-[(1-tridecanoylpiperidin-2-yl)methyl]pentanamide
CID 44330901
N-[(2S)-5-(diaminomethylideneamino)-1-[9-[[(2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoyl]amino]nonylamino]-1-oxopentan-2-yl]dodecanamide
CID 44346229
N-[(2S)-5-(diaminomethylideneamino)-1-[6-[[(2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoyl]amino]hexylamino]-1-oxopentan-2-yl]dodecanamide
CID 44346230
N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]octadecanamide
CID 162664054

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[2-amino-5-(1-aminoethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide trichloride?
The IUPAC name of 2-amino-6-[[2-amino-5-(1-aminoethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide trichloride (CID 158562084) is 2-amino-6-[[2-amino-5-(1-aminoethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide trichloride.
What is the SMILES notation for 2-amino-6-[[2-amino-5-(1-aminoethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide trichloride?
The canonical SMILES for 2-amino-6-[[2-amino-5-(1-aminoethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide trichloride is CCCCCCCCCCCCCCN(CCCCCCCCCCCC)C(=O)C(N)CCCCNC(=O)C(N)CCC/N=C(\C)N.[Cl-].[Cl-].[Cl-].
What is the InChIKey of 2-amino-6-[[2-amino-5-(1-aminoethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide trichloride?
The InChIKey is UFXMQAHMTCXSSU-UHFFFAOYSA-K. The full InChI is InChI=1S/C39H80N6O2.3ClH/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(47)37(42)29-24-25-31-44-38(46)36(41)30-28-32-43-35(3)40;;;/h36-37H,4-34,41-42H2,1-3H3,(H2,40,43)(H,44,46);3*1H/p-3.
What are the key properties of 2-amino-6-[[2-amino-5-(1-aminoethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide trichloride?
2-amino-6-[[2-amino-5-(1-aminoethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide trichloride has a molecular weight of 771.47 g/mol, XLogP of -0.45, 35 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)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide trichloride is sourced from PubChem (CID 158562084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).