3-amino-N-[4-(3-aminopropylamino)butyl]-10-(diaminomethylideneamino)-2-hydroxy-4-oxodecanamide;trihydrochloride

C18H42Cl3N7O3 — CID 173398796

IUPAC3-amino-N-[4-(3-aminopropylamino)butyl]-10-(diaminomethylideneamino)-2-hydroxy-4-oxodecanamide;trihydrochloride
SMILESCl.Cl.Cl.NCCCNCCCCNC(=O)C(O)C(N)C(=O)CCCCCCN=C(N)N
InChIInChI=1S/C18H39N7O3.3ClH/c19-9-7-11-23-10-5-6-12-24-17(28)16(27)15(20)14(26)8-3-1-2-4-13-25-18(21)22;;;/h15-16,23,27H,1-13,19-20H2,(H,24,28)(H4,21,22,25);3*1H
InChIKeyZQTHTTHZQHQKKS-UHFFFAOYSA-N
MW510.94 g/mol
LogP-0.43
Rot. Bonds18

About 3-amino-N-[4-(3-aminopropylamino)butyl]-10-(diaminomethylideneamino)-2-hydroxy-4-oxodecanamide;trihydrochloride

3-amino-N-[4-(3-aminopropylamino)butyl]-10-(diaminomethylideneamino)-2-hydroxy-4-oxodecanamide;trihydrochloride (PubChem CID 173398796) has the molecular formula C18H42Cl3N7O3 and a molecular weight of 510.94 g/mol. Its IUPAC name is 3-amino-N-[4-(3-aminopropylamino)butyl]-10-(diaminomethylideneamino)-2-hydroxy-4-oxodecanamide;trihydrochloride.

Molecular Properties

Compound Name3-amino-N-[4-(3-aminopropylamino)butyl]-10-(diaminomethylideneamino)-2-hydroxy-4-oxodecanamide;trihydrochloride
PubChem CID173398796
Molecular FormulaC18H42Cl3N7O3
Molecular Weight510.94 g/mol
Exact Mass509.24
IUPAC Name3-amino-N-[4-(3-aminopropylamino)butyl]-10-(diaminomethylideneamino)-2-hydroxy-4-oxodecanamide;trihydrochloride
SMILESCl.Cl.Cl.NCCCNCCCCNC(=O)C(O)C(N)C(=O)CCCCCCN=C(N)N
InChIInChI=1S/C18H39N7O3.3ClH/c19-9-7-11-23-10-5-6-12-24-17(28)16(27)15(20)14(26)8-3-1-2-4-13-25-18(21)22;;;/h15-16,23,27H,1-13,19-20H2,(H,24,28)(H4,21,22,25);3*1H
InChIKeyZQTHTTHZQHQKKS-UHFFFAOYSA-N
XLogP-0.43
TPSA194.87 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.94
LogP ≤ 5-0.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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

N-[3-[4-(3-aminopropylamino)butylamino]-2-hydroxy-3-oxopropyl]-7-(diaminomethylideneamino)heptanamide;trihydrochloride
CID 14801246
N-[3-[4-(3-aminopropylamino)butylamino]-2-hydroxy-3-oxopropyl]-7-(diaminomethylideneamino)heptanamide
CID 14801245
(2S)-2-amino-N-[4-(3-aminopropylamino)butyl]-5-(diaminomethylideneamino)pentanamide
CID 10881162
N-(8-aminooctyl)-10-(diaminomethylideneamino)-2-hydroxy-4-oxodecanamide
CID 159753811
(Z)-N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]but-2-enediamide
CID 10667690
N-[(1S)-2-[4-(3-aminopropylamino)butylamino]-1-hydroxyethyl]-7-(diaminomethylideneamino)heptanamide
CID 54585484
N-[2-[4-(3-aminopropylamino)butylamino]-1-(2-hydroxyethoxy)-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide
CID 15170094
N-[4-(3-aminopropylamino)butyl]-2,2-dihydroxyacetamide;trihydrochloride
CID 135056308
[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl] N-[4-(3-aminopropylamino)butyl]carbamate;trihydrochloride
CID 122129926
N-[4-(3-aminobutylamino)butyl]-N'-[8-(diaminomethylideneamino)octyl]-2-hydroxypropanediamide
CID 19043112
N-[4-(3-aminopropylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]-2,2-bis(hydroxymethyl)propanediamide
CID 10526684
N-[1-[4-(3-aminopropylamino)butylamino]-1-oxo-4-phenylbutan-2-yl]-7-(diaminomethylideneamino)heptanamide
CID 54581604

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-(3-aminopropylamino)butyl]-10-(diaminomethylideneamino)-2-hydroxy-4-oxodecanamide;trihydrochloride?
The IUPAC name of 3-amino-N-[4-(3-aminopropylamino)butyl]-10-(diaminomethylideneamino)-2-hydroxy-4-oxodecanamide;trihydrochloride (CID 173398796) is 3-amino-N-[4-(3-aminopropylamino)butyl]-10-(diaminomethylideneamino)-2-hydroxy-4-oxodecanamide;trihydrochloride.
What is the SMILES notation for 3-amino-N-[4-(3-aminopropylamino)butyl]-10-(diaminomethylideneamino)-2-hydroxy-4-oxodecanamide;trihydrochloride?
The canonical SMILES for 3-amino-N-[4-(3-aminopropylamino)butyl]-10-(diaminomethylideneamino)-2-hydroxy-4-oxodecanamide;trihydrochloride is Cl.Cl.Cl.NCCCNCCCCNC(=O)C(O)C(N)C(=O)CCCCCCN=C(N)N.
What is the InChIKey of 3-amino-N-[4-(3-aminopropylamino)butyl]-10-(diaminomethylideneamino)-2-hydroxy-4-oxodecanamide;trihydrochloride?
The InChIKey is ZQTHTTHZQHQKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N7O3.3ClH/c19-9-7-11-23-10-5-6-12-24-17(28)16(27)15(20)14(26)8-3-1-2-4-13-25-18(21)22;;;/h15-16,23,27H,1-13,19-20H2,(H,24,28)(H4,21,22,25);3*1H.
What are the key properties of 3-amino-N-[4-(3-aminopropylamino)butyl]-10-(diaminomethylideneamino)-2-hydroxy-4-oxodecanamide;trihydrochloride?
3-amino-N-[4-(3-aminopropylamino)butyl]-10-(diaminomethylideneamino)-2-hydroxy-4-oxodecanamide;trihydrochloride has a molecular weight of 510.94 g/mol, XLogP of -0.43, 18 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-(3-aminopropylamino)butyl]-10-(diaminomethylideneamino)-2-hydroxy-4-oxodecanamide;trihydrochloride is sourced from PubChem (CID 173398796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).