N-(5,6-diaminohexyl)-3,4,5-trihydroxybenzamide;dihydrochloride

C13H23Cl2N3O4 — CID 134157962

IUPACN-(5,6-diaminohexyl)-3,4,5-trihydroxybenzamide;dihydrochloride
SMILESCl.Cl.NCC(N)CCCCNC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C13H21N3O4.2ClH/c14-7-9(15)3-1-2-4-16-13(20)8-5-10(17)12(19)11(18)6-8;;/h5-6,9,17-19H,1-4,7,14-15H2,(H,16,20);2*1H
InChIKeyDOUJAOZGHSPKHE-UHFFFAOYSA-N
MW356.25 g/mol
LogP0.83
Rot. Bonds7

About N-(5,6-diaminohexyl)-3,4,5-trihydroxybenzamide;dihydrochloride

N-(5,6-diaminohexyl)-3,4,5-trihydroxybenzamide;dihydrochloride (PubChem CID 134157962) has the molecular formula C13H23Cl2N3O4 and a molecular weight of 356.25 g/mol. Its IUPAC name is N-(5,6-diaminohexyl)-3,4,5-trihydroxybenzamide;dihydrochloride.

Molecular Properties

Compound NameN-(5,6-diaminohexyl)-3,4,5-trihydroxybenzamide;dihydrochloride
PubChem CID134157962
Molecular FormulaC13H23Cl2N3O4
Molecular Weight356.25 g/mol
Exact Mass355.11
IUPAC NameN-(5,6-diaminohexyl)-3,4,5-trihydroxybenzamide;dihydrochloride
SMILESCl.Cl.NCC(N)CCCCNC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C13H21N3O4.2ClH/c14-7-9(15)3-1-2-4-16-13(20)8-5-10(17)12(19)11(18)6-8;;/h5-6,9,17-19H,1-4,7,14-15H2,(H,16,20);2*1H
InChIKeyDOUJAOZGHSPKHE-UHFFFAOYSA-N
XLogP0.83
TPSA141.83 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.25
LogP ≤ 50.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[(5R)-6-amino-5-[[(2R)-2-[[(2R)-2,6-bis[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-oxohexyl]-3,4,5-trihydroxybenzamide
CID 58782854
N-[(5R)-5-[[(2R)-2-[[(2R)-2-acetamido-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]-3,4,5-trihydroxybenzamide
CID 58782850
3,4,5-trihydroxy-N-[4-[(3,4,5-trihydroxybenzoyl)-[3-[(3,4,5-trihydroxybenzoyl)amino]propyl]amino]butyl]benzamide
CID 118731888
N-[2-[(3,5-dihydroxybenzoyl)amino]ethyl]-3,4,5-trihydroxybenzamide
CID 108540173
2,5-bis[(3,4,5-trihydroxybenzoyl)amino]pentanoic acid
CID 15957861
1-N,3-N,5-N-tris(2-aminoethyl)benzene-1,3,5-tricarboxamide
CID 23569595
N-(5-aminopentyl)-4-hydroxybenzamide
CID 11459592
4-amino-N-(4-aminobutyl)-3,5-difluorobenzamide
CID 155067191
N-(3,14-diaminotetradecyl)-4-iodobenzamide
CID 69435446
N-[2-[(2-benzamidoacetyl)amino]ethyl]-3,4,5-trihydroxybenzamide
CID 108539253
3,4,5-trihydroxy-N-[2-[(2-sulfanylbenzoyl)amino]ethyl]benzamide
CID 108540134
N-(10-aminodecyl)-2-hydroxybenzamide;hydrochloride
CID 10268368

Frequently Asked Questions

What is the IUPAC name of N-(5,6-diaminohexyl)-3,4,5-trihydroxybenzamide;dihydrochloride?
The IUPAC name of N-(5,6-diaminohexyl)-3,4,5-trihydroxybenzamide;dihydrochloride (CID 134157962) is N-(5,6-diaminohexyl)-3,4,5-trihydroxybenzamide;dihydrochloride.
What is the SMILES notation for N-(5,6-diaminohexyl)-3,4,5-trihydroxybenzamide;dihydrochloride?
The canonical SMILES for N-(5,6-diaminohexyl)-3,4,5-trihydroxybenzamide;dihydrochloride is Cl.Cl.NCC(N)CCCCNC(=O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of N-(5,6-diaminohexyl)-3,4,5-trihydroxybenzamide;dihydrochloride?
The InChIKey is DOUJAOZGHSPKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4.2ClH/c14-7-9(15)3-1-2-4-16-13(20)8-5-10(17)12(19)11(18)6-8;;/h5-6,9,17-19H,1-4,7,14-15H2,(H,16,20);2*1H.
What are the key properties of N-(5,6-diaminohexyl)-3,4,5-trihydroxybenzamide;dihydrochloride?
N-(5,6-diaminohexyl)-3,4,5-trihydroxybenzamide;dihydrochloride has a molecular weight of 356.25 g/mol, XLogP of 0.83, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-diaminohexyl)-3,4,5-trihydroxybenzamide;dihydrochloride is sourced from PubChem (CID 134157962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).