4-[3-[2-amino-4-(3-aminopropylamino)butyl]-5-thiophen-2-ylphenyl]-1-N-(3-aminopropyl)butane-1,3-diamine;hydrochloride

C24H43ClN6S — CID 159384356

IUPAC4-[3-[2-amino-4-(3-aminopropylamino)butyl]-5-thiophen-2-ylphenyl]-1-N-(3-aminopropyl)butane-1,3-diamine;hydrochloride
SMILESCl.NCCCNCCC(N)Cc1cc(CC(N)CCNCCCN)cc(-c2cccs2)c1
InChIInChI=1S/C24H42N6S.ClH/c25-7-2-9-29-11-5-22(27)17-19-14-20(16-21(15-19)24-4-1-13-31-24)18-23(28)6-12-30-10-3-8-26;/h1,4,13-16,22-23,29-30H,2-3,5-12,17-18,25-28H2;1H
InChIKeyCWFXXNOGFQKCEC-UHFFFAOYSA-N
MW483.17 g/mol
LogP2.23
Rot. Bonds17

About 4-[3-[2-amino-4-(3-aminopropylamino)butyl]-5-thiophen-2-ylphenyl]-1-N-(3-aminopropyl)butane-1,3-diamine;hydrochloride

4-[3-[2-amino-4-(3-aminopropylamino)butyl]-5-thiophen-2-ylphenyl]-1-N-(3-aminopropyl)butane-1,3-diamine;hydrochloride (PubChem CID 159384356) has the molecular formula C24H43ClN6S and a molecular weight of 483.17 g/mol. Its IUPAC name is 4-[3-[2-amino-4-(3-aminopropylamino)butyl]-5-thiophen-2-ylphenyl]-1-N-(3-aminopropyl)butane-1,3-diamine;hydrochloride.

Molecular Properties

Compound Name4-[3-[2-amino-4-(3-aminopropylamino)butyl]-5-thiophen-2-ylphenyl]-1-N-(3-aminopropyl)butane-1,3-diamine;hydrochloride
PubChem CID159384356
Molecular FormulaC24H43ClN6S
Molecular Weight483.17 g/mol
Exact Mass482.30
IUPAC Name4-[3-[2-amino-4-(3-aminopropylamino)butyl]-5-thiophen-2-ylphenyl]-1-N-(3-aminopropyl)butane-1,3-diamine;hydrochloride
SMILESCl.NCCCNCCC(N)Cc1cc(CC(N)CCNCCCN)cc(-c2cccs2)c1
InChIInChI=1S/C24H42N6S.ClH/c25-7-2-9-29-11-5-22(27)17-19-14-20(16-21(15-19)24-4-1-13-31-24)18-23(28)6-12-30-10-3-8-26;/h1,4,13-16,22-23,29-30H,2-3,5-12,17-18,25-28H2;1H
InChIKeyCWFXXNOGFQKCEC-UHFFFAOYSA-N
XLogP2.23
TPSA128.14 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.17
LogP ≤ 52.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[2-amino-4-(3-aminopropylamino)butyl]-5-(1,3-benzodioxol-5-yl)phenyl]-1-N-(3-aminopropyl)butane-1,3-diamine;hydrochloride
CID 157336383
N'-[3-[[3-[[3-(3-aminopropylamino)propylamino]methyl]-5-phenylphenyl]methylamino]propyl]propane-1,3-diamine;hydrochloride
CID 131737047
2-[3-(3,5-dithiophen-2-ylphenyl)-5-thiophen-2-ylphenyl]thiophene
CID 25194793
1-phenyl-2-(4-thiophen-2-ylphenyl)ethanamine
CID 82542180
(3S)-4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]butane-1,3-diamine
CID 69324163
1-(4-chlorophenyl)-4-thiophen-2-ylbutan-2-amine
CID 63774417
N-(2-aminoethyl)-5-thiophen-2-yl-1,3-oxazole-4-carboxamide;hydrochloride
CID 19768665
(3-fluoro-5-thiophen-2-ylphenyl)methanol
CID 138319777
2-(3,5-diethylphenyl)-5-thiophen-2-ylthiophene
CID 141257815
N'-(2-amino-2-phenylethyl)propane-1,3-diamine
CID 102078830
(3-thiophen-2-ylphenyl)methanol
CID 7537586
(2R,5S)-2-(4-aminobutyl)-4-oxo-5-[3-(4-thiophen-2-ylphenyl)propanoylamino]heptanamide
CID 159158440

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-amino-4-(3-aminopropylamino)butyl]-5-thiophen-2-ylphenyl]-1-N-(3-aminopropyl)butane-1,3-diamine;hydrochloride?
The IUPAC name of 4-[3-[2-amino-4-(3-aminopropylamino)butyl]-5-thiophen-2-ylphenyl]-1-N-(3-aminopropyl)butane-1,3-diamine;hydrochloride (CID 159384356) is 4-[3-[2-amino-4-(3-aminopropylamino)butyl]-5-thiophen-2-ylphenyl]-1-N-(3-aminopropyl)butane-1,3-diamine;hydrochloride.
What is the SMILES notation for 4-[3-[2-amino-4-(3-aminopropylamino)butyl]-5-thiophen-2-ylphenyl]-1-N-(3-aminopropyl)butane-1,3-diamine;hydrochloride?
The canonical SMILES for 4-[3-[2-amino-4-(3-aminopropylamino)butyl]-5-thiophen-2-ylphenyl]-1-N-(3-aminopropyl)butane-1,3-diamine;hydrochloride is Cl.NCCCNCCC(N)Cc1cc(CC(N)CCNCCCN)cc(-c2cccs2)c1.
What is the InChIKey of 4-[3-[2-amino-4-(3-aminopropylamino)butyl]-5-thiophen-2-ylphenyl]-1-N-(3-aminopropyl)butane-1,3-diamine;hydrochloride?
The InChIKey is CWFXXNOGFQKCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N6S.ClH/c25-7-2-9-29-11-5-22(27)17-19-14-20(16-21(15-19)24-4-1-13-31-24)18-23(28)6-12-30-10-3-8-26;/h1,4,13-16,22-23,29-30H,2-3,5-12,17-18,25-28H2;1H.
What are the key properties of 4-[3-[2-amino-4-(3-aminopropylamino)butyl]-5-thiophen-2-ylphenyl]-1-N-(3-aminopropyl)butane-1,3-diamine;hydrochloride?
4-[3-[2-amino-4-(3-aminopropylamino)butyl]-5-thiophen-2-ylphenyl]-1-N-(3-aminopropyl)butane-1,3-diamine;hydrochloride has a molecular weight of 483.17 g/mol, XLogP of 2.23, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-amino-4-(3-aminopropylamino)butyl]-5-thiophen-2-ylphenyl]-1-N-(3-aminopropyl)butane-1,3-diamine;hydrochloride is sourced from PubChem (CID 159384356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).