(4-chlorophenyl)methyl-dimethyl-[2-[[3-nitro-4-(5-phenylpentoxy)benzoyl]amino]ethyl]azanium

C29H35ClN3O4+ — CID 139793431

IUPAC(4-chlorophenyl)methyl-dimethyl-[2-[[3-nitro-4-(5-phenylpentoxy)benzoyl]amino]ethyl]azanium
SMILESC[N+](C)(CCNC(=O)c1ccc(OCCCCCc2ccccc2)c([N+](=O)[O-])c1)Cc1ccc(Cl)cc1
InChIInChI=1S/C29H34ClN3O4/c1-33(2,22-24-12-15-26(30)16-13-24)19-18-31-29(34)25-14-17-28(27(21-25)32(35)36)37-20-8-4-7-11-23-9-5-3-6-10-23/h3,5-6,9-10,12-17,21H,4,7-8,11,18-20,22H2,1-2H3/p+1
InChIKeyHJGJWTBEEOYRER-UHFFFAOYSA-O
MW525.07 g/mol
LogP6.05
Rot. Bonds14

About (4-chlorophenyl)methyl-dimethyl-[2-[[3-nitro-4-(5-phenylpentoxy)benzoyl]amino]ethyl]azanium

(4-chlorophenyl)methyl-dimethyl-[2-[[3-nitro-4-(5-phenylpentoxy)benzoyl]amino]ethyl]azanium (PubChem CID 139793431) has the molecular formula C29H35ClN3O4+ and a molecular weight of 525.07 g/mol. Its IUPAC name is (4-chlorophenyl)methyl-dimethyl-[2-[[3-nitro-4-(5-phenylpentoxy)benzoyl]amino]ethyl]azanium.

Molecular Properties

Compound Name(4-chlorophenyl)methyl-dimethyl-[2-[[3-nitro-4-(5-phenylpentoxy)benzoyl]amino]ethyl]azanium
PubChem CID139793431
Molecular FormulaC29H35ClN3O4+
Molecular Weight525.07 g/mol
Exact Mass524.23
IUPAC Name(4-chlorophenyl)methyl-dimethyl-[2-[[3-nitro-4-(5-phenylpentoxy)benzoyl]amino]ethyl]azanium
SMILESC[N+](C)(CCNC(=O)c1ccc(OCCCCCc2ccccc2)c([N+](=O)[O-])c1)Cc1ccc(Cl)cc1
InChIInChI=1S/C29H34ClN3O4/c1-33(2,22-24-12-15-26(30)16-13-24)19-18-31-29(34)25-14-17-28(27(21-25)32(35)36)37-20-8-4-7-11-23-9-5-3-6-10-23/h3,5-6,9-10,12-17,21H,4,7-8,11,18-20,22H2,1-2H3/p+1
InChIKeyHJGJWTBEEOYRER-UHFFFAOYSA-O
XLogP6.05
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.07
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(dimethylamino)ethyl]-3-nitro-4-(5-phenylpentoxy)benzamide
CID 139793470
benzyl-dimethyl-[4-[[4-(5-phenylpentoxy)benzoyl]amino]butyl]azanium
CID 139793402
methyl 3-nitro-4-(2-phenylethoxy)benzoate
CID 51289560
N-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-nitrobenzamide
CID 27838571
4-chloro-N-[4-(4-chlorophenoxy)butyl]-3-nitrobenzamide
CID 16571869
4-chloro-N-(4-phenylbutyl)benzamide
CID 2057490
4-ethoxy-N-(3-methoxypropyl)-3-nitrobenzamide
CID 39752649
trimethyl-[2-[[6-(3-phenylpropoxy)naphthalene-2-carbonyl]amino]ethyl]azanium
CID 139793428
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9388212
N-[4-(4-chlorophenoxy)butyl]-4-(cyclopropylamino)-3-nitrobenzamide
CID 24533644
N-[3-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide
CID 48586348
4-methyl-3-nitro-N-[3-(4-propan-2-ylphenyl)propyl]benzamide
CID 99997878

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl-dimethyl-[2-[[3-nitro-4-(5-phenylpentoxy)benzoyl]amino]ethyl]azanium?
The IUPAC name of (4-chlorophenyl)methyl-dimethyl-[2-[[3-nitro-4-(5-phenylpentoxy)benzoyl]amino]ethyl]azanium (CID 139793431) is (4-chlorophenyl)methyl-dimethyl-[2-[[3-nitro-4-(5-phenylpentoxy)benzoyl]amino]ethyl]azanium.
What is the SMILES notation for (4-chlorophenyl)methyl-dimethyl-[2-[[3-nitro-4-(5-phenylpentoxy)benzoyl]amino]ethyl]azanium?
The canonical SMILES for (4-chlorophenyl)methyl-dimethyl-[2-[[3-nitro-4-(5-phenylpentoxy)benzoyl]amino]ethyl]azanium is C[N+](C)(CCNC(=O)c1ccc(OCCCCCc2ccccc2)c([N+](=O)[O-])c1)Cc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)methyl-dimethyl-[2-[[3-nitro-4-(5-phenylpentoxy)benzoyl]amino]ethyl]azanium?
The InChIKey is HJGJWTBEEOYRER-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H34ClN3O4/c1-33(2,22-24-12-15-26(30)16-13-24)19-18-31-29(34)25-14-17-28(27(21-25)32(35)36)37-20-8-4-7-11-23-9-5-3-6-10-23/h3,5-6,9-10,12-17,21H,4,7-8,11,18-20,22H2,1-2H3/p+1.
What are the key properties of (4-chlorophenyl)methyl-dimethyl-[2-[[3-nitro-4-(5-phenylpentoxy)benzoyl]amino]ethyl]azanium?
(4-chlorophenyl)methyl-dimethyl-[2-[[3-nitro-4-(5-phenylpentoxy)benzoyl]amino]ethyl]azanium has a molecular weight of 525.07 g/mol, XLogP of 6.05, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl-dimethyl-[2-[[3-nitro-4-(5-phenylpentoxy)benzoyl]amino]ethyl]azanium is sourced from PubChem (CID 139793431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).