3-[[2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]propyl-trimethylazanium chloride

C19H33Cl3N4O — CID 45266140

IUPAC3-[[2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]propyl-trimethylazanium chloride
SMILESC[N+](C)(C)CCCNC(=O)C(N)Cc1ccc(N(CCCl)CCCl)cc1.[Cl-]
InChIInChI=1S/C19H32Cl2N4O.ClH/c1-25(2,3)14-4-11-23-19(26)18(22)15-16-5-7-17(8-6-16)24(12-9-20)13-10-21;/h5-8,18H,4,9-15,22H2,1-3H3;1H
InChIKeyDUCYVXCFEVBPSY-UHFFFAOYSA-N
MW439.86 g/mol
LogP-0.94
Rot. Bonds12

About 3-[[2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]propyl-trimethylazanium chloride

3-[[2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]propyl-trimethylazanium chloride (PubChem CID 45266140) has the molecular formula C19H33Cl3N4O and a molecular weight of 439.86 g/mol. Its IUPAC name is 3-[[2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]propyl-trimethylazanium chloride.

Molecular Properties

Compound Name3-[[2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]propyl-trimethylazanium chloride
PubChem CID45266140
Molecular FormulaC19H33Cl3N4O
Molecular Weight439.86 g/mol
Exact Mass438.17
IUPAC Name3-[[2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]propyl-trimethylazanium chloride
SMILESC[N+](C)(C)CCCNC(=O)C(N)Cc1ccc(N(CCCl)CCCl)cc1.[Cl-]
InChIInChI=1S/C19H32Cl2N4O.ClH/c1-25(2,3)14-4-11-23-19(26)18(22)15-16-5-7-17(8-6-16)24(12-9-20)13-10-21;/h5-8,18H,4,9-15,22H2,1-3H3;1H
InChIKeyDUCYVXCFEVBPSY-UHFFFAOYSA-N
XLogP-0.94
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.86
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]propyl-trimethylazanium chloride?
The IUPAC name of 3-[[2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]propyl-trimethylazanium chloride (CID 45266140) is 3-[[2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]propyl-trimethylazanium chloride.
What is the SMILES notation for 3-[[2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]propyl-trimethylazanium chloride?
The canonical SMILES for 3-[[2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]propyl-trimethylazanium chloride is C[N+](C)(C)CCCNC(=O)C(N)Cc1ccc(N(CCCl)CCCl)cc1.[Cl-].
What is the InChIKey of 3-[[2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]propyl-trimethylazanium chloride?
The InChIKey is DUCYVXCFEVBPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32Cl2N4O.ClH/c1-25(2,3)14-4-11-23-19(26)18(22)15-16-5-7-17(8-6-16)24(12-9-20)13-10-21;/h5-8,18H,4,9-15,22H2,1-3H3;1H.
What are the key properties of 3-[[2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]propyl-trimethylazanium chloride?
3-[[2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]propyl-trimethylazanium chloride has a molecular weight of 439.86 g/mol, XLogP of -0.94, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]propyl-trimethylazanium chloride is sourced from PubChem (CID 45266140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).