N-[3-[4-(3-aminopropylamino)butylamino]-2-hydroxy-3-oxopropyl]-7-(diaminomethylideneamino)heptanamide;trihydrochloride

C18H42Cl3N7O3 — CID 14801246

IUPACN-[3-[4-(3-aminopropylamino)butylamino]-2-hydroxy-3-oxopropyl]-7-(diaminomethylideneamino)heptanamide;trihydrochloride
SMILESCl.Cl.Cl.NCCCNCCCCNC(=O)C(O)CNC(=O)CCCCCCN=C(N)N
InChIInChI=1S/C18H39N7O3.3ClH/c19-9-7-11-22-10-5-6-12-23-17(28)15(26)14-25-16(27)8-3-1-2-4-13-24-18(20)21;;;/h15,22,26H,1-14,19H2,(H,23,28)(H,25,27)(H4,20,21,24);3*1H
InChIKeyJIONCMMFTIGEAV-UHFFFAOYSA-N
MW510.94 g/mol
LogP-0.21
Rot. Bonds18

About N-[3-[4-(3-aminopropylamino)butylamino]-2-hydroxy-3-oxopropyl]-7-(diaminomethylideneamino)heptanamide;trihydrochloride

N-[3-[4-(3-aminopropylamino)butylamino]-2-hydroxy-3-oxopropyl]-7-(diaminomethylideneamino)heptanamide;trihydrochloride (PubChem CID 14801246) has the molecular formula C18H42Cl3N7O3 and a molecular weight of 510.94 g/mol. Its IUPAC name is N-[3-[4-(3-aminopropylamino)butylamino]-2-hydroxy-3-oxopropyl]-7-(diaminomethylideneamino)heptanamide;trihydrochloride.

Molecular Properties

Compound NameN-[3-[4-(3-aminopropylamino)butylamino]-2-hydroxy-3-oxopropyl]-7-(diaminomethylideneamino)heptanamide;trihydrochloride
PubChem CID14801246
Molecular FormulaC18H42Cl3N7O3
Molecular Weight510.94 g/mol
Exact Mass509.24
IUPAC NameN-[3-[4-(3-aminopropylamino)butylamino]-2-hydroxy-3-oxopropyl]-7-(diaminomethylideneamino)heptanamide;trihydrochloride
SMILESCl.Cl.Cl.NCCCNCCCCNC(=O)C(O)CNC(=O)CCCCCCN=C(N)N
InChIInChI=1S/C18H39N7O3.3ClH/c19-9-7-11-22-10-5-6-12-23-17(28)15(26)14-25-16(27)8-3-1-2-4-13-24-18(20)21;;;/h15,22,26H,1-14,19H2,(H,23,28)(H,25,27)(H4,20,21,24);3*1H
InChIKeyJIONCMMFTIGEAV-UHFFFAOYSA-N
XLogP-0.21
TPSA180.88 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.94
LogP ≤ 5-0.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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
CID 14801245
3-amino-N-[4-(3-aminopropylamino)butyl]-10-(diaminomethylideneamino)-2-hydroxy-4-oxodecanamide;trihydrochloride
CID 173398796
N-[(1S)-2-[4-(3-aminopropylamino)butylamino]-1-hydroxyethyl]-7-(diaminomethylideneamino)heptanamide
CID 54585484
N-(8-aminooctyl)-10-(diaminomethylideneamino)-2-hydroxy-4-oxodecanamide
CID 159753811
N-[2-[4-(3-aminopropylamino)butylamino]-1-(2-hydroxyethoxy)-2-oxoethyl]-7-(diaminomethylideneamino)heptanamide
CID 15170094
(Z)-N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]but-2-enediamide
CID 10667690
benzyl 4-[[3-[6-(diaminomethylideneamino)hexanoylamino]-2-hydroxypropanoyl]amino]butanoate;hydrochloride
CID 19883649
[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl] N-[4-(3-aminopropylamino)butyl]carbamate;trihydrochloride
CID 122129926
(2S)-2-amino-N-[4-(3-aminopropylamino)butyl]-5-(diaminomethylideneamino)pentanamide
CID 10881162
N-[1-[4-(3-aminopropylamino)butylamino]-1-oxo-4-phenylbutan-2-yl]-7-(diaminomethylideneamino)heptanamide
CID 54581604
N-[5-(diaminomethylideneamino)pentyl]docosanamide
CID 135363931
N-[3-[3-(diaminomethylideneamino)propylamino]propyl]nonanamide
CID 11266997

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-aminopropylamino)butylamino]-2-hydroxy-3-oxopropyl]-7-(diaminomethylideneamino)heptanamide;trihydrochloride?
The IUPAC name of N-[3-[4-(3-aminopropylamino)butylamino]-2-hydroxy-3-oxopropyl]-7-(diaminomethylideneamino)heptanamide;trihydrochloride (CID 14801246) is N-[3-[4-(3-aminopropylamino)butylamino]-2-hydroxy-3-oxopropyl]-7-(diaminomethylideneamino)heptanamide;trihydrochloride.
What is the SMILES notation for N-[3-[4-(3-aminopropylamino)butylamino]-2-hydroxy-3-oxopropyl]-7-(diaminomethylideneamino)heptanamide;trihydrochloride?
The canonical SMILES for N-[3-[4-(3-aminopropylamino)butylamino]-2-hydroxy-3-oxopropyl]-7-(diaminomethylideneamino)heptanamide;trihydrochloride is Cl.Cl.Cl.NCCCNCCCCNC(=O)C(O)CNC(=O)CCCCCCN=C(N)N.
What is the InChIKey of N-[3-[4-(3-aminopropylamino)butylamino]-2-hydroxy-3-oxopropyl]-7-(diaminomethylideneamino)heptanamide;trihydrochloride?
The InChIKey is JIONCMMFTIGEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N7O3.3ClH/c19-9-7-11-22-10-5-6-12-23-17(28)15(26)14-25-16(27)8-3-1-2-4-13-24-18(20)21;;;/h15,22,26H,1-14,19H2,(H,23,28)(H,25,27)(H4,20,21,24);3*1H.
What are the key properties of N-[3-[4-(3-aminopropylamino)butylamino]-2-hydroxy-3-oxopropyl]-7-(diaminomethylideneamino)heptanamide;trihydrochloride?
N-[3-[4-(3-aminopropylamino)butylamino]-2-hydroxy-3-oxopropyl]-7-(diaminomethylideneamino)heptanamide;trihydrochloride has a molecular weight of 510.94 g/mol, XLogP of -0.21, 18 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-aminopropylamino)butylamino]-2-hydroxy-3-oxopropyl]-7-(diaminomethylideneamino)heptanamide;trihydrochloride is sourced from PubChem (CID 14801246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).