2-chloroethyl-[4-[(2,4-dinitrobenzoyl)amino]butylcarbamoylamino]-oxoazanium

C14H18ClN6O7+ — CID 91297916

IUPAC2-chloroethyl-[4-[(2,4-dinitrobenzoyl)amino]butylcarbamoylamino]-oxoazanium
SMILESO=C(NCCCCNC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N[N+](=O)CCCl
InChIInChI=1S/C14H17ClN6O7/c15-5-8-19(24)18-14(23)17-7-2-1-6-16-13(22)11-4-3-10(20(25)26)9-12(11)21(27)28/h3-4,9H,1-2,5-8H2,(H2-,16,17,18,22,23,24)/p+1
InChIKeyGKHJLNLHTNWUMT-UHFFFAOYSA-O
MW417.79 g/mol
LogP1.24
Rot. Bonds11

About 2-chloroethyl-[4-[(2,4-dinitrobenzoyl)amino]butylcarbamoylamino]-oxoazanium

2-chloroethyl-[4-[(2,4-dinitrobenzoyl)amino]butylcarbamoylamino]-oxoazanium (PubChem CID 91297916) has the molecular formula C14H18ClN6O7+ and a molecular weight of 417.79 g/mol. Its IUPAC name is 2-chloroethyl-[4-[(2,4-dinitrobenzoyl)amino]butylcarbamoylamino]-oxoazanium.

Molecular Properties

Compound Name2-chloroethyl-[4-[(2,4-dinitrobenzoyl)amino]butylcarbamoylamino]-oxoazanium
PubChem CID91297916
Molecular FormulaC14H18ClN6O7+
Molecular Weight417.79 g/mol
Exact Mass417.09
IUPAC Name2-chloroethyl-[4-[(2,4-dinitrobenzoyl)amino]butylcarbamoylamino]-oxoazanium
SMILESO=C(NCCCCNC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N[N+](=O)CCCl
InChIInChI=1S/C14H17ClN6O7/c15-5-8-19(24)18-14(23)17-7-2-1-6-16-13(22)11-4-3-10(20(25)26)9-12(11)21(27)28/h3-4,9H,1-2,5-8H2,(H2-,16,17,18,22,23,24)/p+1
InChIKeyGKHJLNLHTNWUMT-UHFFFAOYSA-O
XLogP1.24
TPSA176.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.79
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,4-dinitro-N-(4-phenylbutyl)benzamide
CID 5161239
N-(3-morpholin-4-ylpropyl)-2,4-dinitrobenzamide
CID 3111269
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
2-chloro-N-(6-hydroxyhexyl)-4-nitrobenzamide
CID 103919226
N-(3-chloropropyl)-2-nitrobenzamide
CID 3113440
N-(5-bromopentyl)-4-chloro-2-nitrobenzamide
CID 107322126
N-(6-amino-6-oxohexyl)-2,5-dinitrobenzamide
CID 91055481
N-(3-aminopropyl)-2-chloro-4-nitrobenzamide;hydrochloride
CID 119405869
2-chloro-N-heptyl-5-nitrobenzamide
CID 5111149
2-chloro-N-(4-hydroxybutyl)-3,5-dinitrobenzamide
CID 86048453
2-fluoro-N-(5-hydroxypentyl)-4-nitrobenzamide
CID 107318410
2-chloro-N-(4-methoxybutyl)-5-nitrobenzamide
CID 60789022

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl-[4-[(2,4-dinitrobenzoyl)amino]butylcarbamoylamino]-oxoazanium?
The IUPAC name of 2-chloroethyl-[4-[(2,4-dinitrobenzoyl)amino]butylcarbamoylamino]-oxoazanium (CID 91297916) is 2-chloroethyl-[4-[(2,4-dinitrobenzoyl)amino]butylcarbamoylamino]-oxoazanium.
What is the SMILES notation for 2-chloroethyl-[4-[(2,4-dinitrobenzoyl)amino]butylcarbamoylamino]-oxoazanium?
The canonical SMILES for 2-chloroethyl-[4-[(2,4-dinitrobenzoyl)amino]butylcarbamoylamino]-oxoazanium is O=C(NCCCCNC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N[N+](=O)CCCl.
What is the InChIKey of 2-chloroethyl-[4-[(2,4-dinitrobenzoyl)amino]butylcarbamoylamino]-oxoazanium?
The InChIKey is GKHJLNLHTNWUMT-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H17ClN6O7/c15-5-8-19(24)18-14(23)17-7-2-1-6-16-13(22)11-4-3-10(20(25)26)9-12(11)21(27)28/h3-4,9H,1-2,5-8H2,(H2-,16,17,18,22,23,24)/p+1.
What are the key properties of 2-chloroethyl-[4-[(2,4-dinitrobenzoyl)amino]butylcarbamoylamino]-oxoazanium?
2-chloroethyl-[4-[(2,4-dinitrobenzoyl)amino]butylcarbamoylamino]-oxoazanium has a molecular weight of 417.79 g/mol, XLogP of 1.24, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl-[4-[(2,4-dinitrobenzoyl)amino]butylcarbamoylamino]-oxoazanium is sourced from PubChem (CID 91297916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).