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

C27H45ClN6O2 — CID 157336383

IUPAC4-[3-[2-amino-4-(3-aminopropylamino)butyl]-5-(1,3-benzodioxol-5-yl)phenyl]-1-N-(3-aminopropyl)butane-1,3-diamine;hydrochloride
SMILESCl.NCCCNCCC(N)Cc1cc(CC(N)CCNCCCN)cc(-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C27H44N6O2.ClH/c28-7-1-9-32-11-5-24(30)16-20-13-21(17-25(31)6-12-33-10-2-8-29)15-23(14-20)22-3-4-26-27(18-22)35-19-34-26;/h3-4,13-15,18,24-25,32-33H,1-2,5-12,16-17,19,28-31H2;1H
InChIKeyVTCICWFTBWKUIO-UHFFFAOYSA-N
MW521.15 g/mol
LogP1.90
Rot. Bonds17

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

4-[3-[2-amino-4-(3-aminopropylamino)butyl]-5-(1,3-benzodioxol-5-yl)phenyl]-1-N-(3-aminopropyl)butane-1,3-diamine;hydrochloride (PubChem CID 157336383) has the molecular formula C27H45ClN6O2 and a molecular weight of 521.15 g/mol. Its IUPAC name is 4-[3-[2-amino-4-(3-aminopropylamino)butyl]-5-(1,3-benzodioxol-5-yl)phenyl]-1-N-(3-aminopropyl)butane-1,3-diamine;hydrochloride.

Molecular Properties

Compound Name4-[3-[2-amino-4-(3-aminopropylamino)butyl]-5-(1,3-benzodioxol-5-yl)phenyl]-1-N-(3-aminopropyl)butane-1,3-diamine;hydrochloride
PubChem CID157336383
Molecular FormulaC27H45ClN6O2
Molecular Weight521.15 g/mol
Exact Mass520.33
IUPAC Name4-[3-[2-amino-4-(3-aminopropylamino)butyl]-5-(1,3-benzodioxol-5-yl)phenyl]-1-N-(3-aminopropyl)butane-1,3-diamine;hydrochloride
SMILESCl.NCCCNCCC(N)Cc1cc(CC(N)CCNCCCN)cc(-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C27H44N6O2.ClH/c28-7-1-9-32-11-5-24(30)16-20-13-21(17-25(31)6-12-33-10-2-8-29)15-23(14-20)22-3-4-26-27(18-22)35-19-34-26;/h3-4,13-15,18,24-25,32-33H,1-2,5-12,16-17,19,28-31H2;1H
InChIKeyVTCICWFTBWKUIO-UHFFFAOYSA-N
XLogP1.90
TPSA146.60 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.15
LogP ≤ 51.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-amino-4-(3-aminopropylamino)butyl]-5-(1,3-benzodioxol-5-yl)phenyl]-1-N-(3-aminopropyl)butane-1,3-diamine;hydrochloride?
The IUPAC name of 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) is 4-[3-[2-amino-4-(3-aminopropylamino)butyl]-5-(1,3-benzodioxol-5-yl)phenyl]-1-N-(3-aminopropyl)butane-1,3-diamine;hydrochloride.
What is the SMILES notation for 4-[3-[2-amino-4-(3-aminopropylamino)butyl]-5-(1,3-benzodioxol-5-yl)phenyl]-1-N-(3-aminopropyl)butane-1,3-diamine;hydrochloride?
The canonical SMILES for 4-[3-[2-amino-4-(3-aminopropylamino)butyl]-5-(1,3-benzodioxol-5-yl)phenyl]-1-N-(3-aminopropyl)butane-1,3-diamine;hydrochloride is Cl.NCCCNCCC(N)Cc1cc(CC(N)CCNCCCN)cc(-c2ccc3c(c2)OCO3)c1.
What is the InChIKey of 4-[3-[2-amino-4-(3-aminopropylamino)butyl]-5-(1,3-benzodioxol-5-yl)phenyl]-1-N-(3-aminopropyl)butane-1,3-diamine;hydrochloride?
The InChIKey is VTCICWFTBWKUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N6O2.ClH/c28-7-1-9-32-11-5-24(30)16-20-13-21(17-25(31)6-12-33-10-2-8-29)15-23(14-20)22-3-4-26-27(18-22)35-19-34-26;/h3-4,13-15,18,24-25,32-33H,1-2,5-12,16-17,19,28-31H2;1H.
What are the key properties of 4-[3-[2-amino-4-(3-aminopropylamino)butyl]-5-(1,3-benzodioxol-5-yl)phenyl]-1-N-(3-aminopropyl)butane-1,3-diamine;hydrochloride?
4-[3-[2-amino-4-(3-aminopropylamino)butyl]-5-(1,3-benzodioxol-5-yl)phenyl]-1-N-(3-aminopropyl)butane-1,3-diamine;hydrochloride has a molecular weight of 521.15 g/mol, XLogP of 1.90, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-amino-4-(3-aminopropylamino)butyl]-5-(1,3-benzodioxol-5-yl)phenyl]-1-N-(3-aminopropyl)butane-1,3-diamine;hydrochloride is sourced from PubChem (CID 157336383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).