[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl N-(3-aminopropyl)carbamate

C24H33ClN7O3+ — CID 10281587

IUPAC[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl N-(3-aminopropyl)carbamate
SMILESN#CN/C(=N\CCCCCCOc1ccc(Cl)cc1)Nc1cc[n+](COC(=O)NCCCN)cc1
InChIInChI=1S/C24H32ClN7O3/c25-20-6-8-22(9-7-20)34-17-4-2-1-3-13-28-23(30-18-27)31-21-10-15-32(16-11-21)19-35-24(33)29-14-5-12-26/h6-11,15-16H,1-5,12-14,17,19,26H2,(H2,28,29,30,33)/p+1
InChIKeyBRVDNNYPSHDNEU-UHFFFAOYSA-O
MW503.03 g/mol
LogP3.14
Rot. Bonds14

About [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl N-(3-aminopropyl)carbamate

[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl N-(3-aminopropyl)carbamate (PubChem CID 10281587) has the molecular formula C24H33ClN7O3+ and a molecular weight of 503.03 g/mol. Its IUPAC name is [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl N-(3-aminopropyl)carbamate.

Molecular Properties

Compound Name[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl N-(3-aminopropyl)carbamate
PubChem CID10281587
Molecular FormulaC24H33ClN7O3+
Molecular Weight503.03 g/mol
Exact Mass502.23
IUPAC Name[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl N-(3-aminopropyl)carbamate
SMILESN#CN/C(=N\CCCCCCOc1ccc(Cl)cc1)Nc1cc[n+](COC(=O)NCCCN)cc1
InChIInChI=1S/C24H32ClN7O3/c25-20-6-8-22(9-7-20)34-17-4-2-1-3-13-28-23(30-18-27)31-21-10-15-32(16-11-21)19-35-24(33)29-14-5-12-26/h6-11,15-16H,1-5,12-14,17,19,26H2,(H2,28,29,30,33)/p+1
InChIKeyBRVDNNYPSHDNEU-UHFFFAOYSA-O
XLogP3.14
TPSA137.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.03
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl N-(3-aminopropyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl acetate chloride
CID 10116682
[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl 8-[(2-methylpropan-2-yl)oxycarbonylamino]octyl carbonate iodide
CID 10440362
2-(2-aminoethoxy)ethyl [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl carbonate;chloride;hydrochloride
CID 10371471
4-O-tert-butyl 1-O-[[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl] butanedioate
CID 10232266
4-O-tert-butyl 1-O-[[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl] butanedioate chloride
CID 10232265
[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl piperidine-4-carboxylate chloride
CID 87794365
[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl piperidin-3-ylmethyl carbonate;chloride;hydrochloride
CID 87794531
1-[1-(2-benzyl-3,6-dioxooxan-2-yl)pyridin-1-ium-4-yl]-2-[6-(4-chlorophenoxy)hexyl]-3-cyanoguanidine
CID 87420878
1-cyano-2-[5-(3-fluorophenoxy)pentyl]-3-pyridin-4-ylguanidine
CID 46937634
2-(2-aminoethoxy)ethyl [4-[6-(4-chlorophenoxy)hexyl-(N'-cyanocarbamimidoyl)amino]pyridin-1-ium-1-yl]methyl carbonate
CID 90839336
1-cyano-2-[12-[[(cyanoamino)-(pyridin-4-ylamino)methylidene]amino]dodecyl]-3-pyridin-4-ylguanidine
CID 46938208
2-[6-[4-chloro-2-(difluoromethoxy)phenoxy]hexyl]-1-cyano-3-pyridin-4-ylguanidine
CID 53344765

Frequently Asked Questions

What is the IUPAC name of [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl N-(3-aminopropyl)carbamate?
The IUPAC name of [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl N-(3-aminopropyl)carbamate (CID 10281587) is [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl N-(3-aminopropyl)carbamate.
What is the SMILES notation for [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl N-(3-aminopropyl)carbamate?
The canonical SMILES for [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl N-(3-aminopropyl)carbamate is N#CN/C(=N\CCCCCCOc1ccc(Cl)cc1)Nc1cc[n+](COC(=O)NCCCN)cc1.
What is the InChIKey of [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl N-(3-aminopropyl)carbamate?
The InChIKey is BRVDNNYPSHDNEU-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H32ClN7O3/c25-20-6-8-22(9-7-20)34-17-4-2-1-3-13-28-23(30-18-27)31-21-10-15-32(16-11-21)19-35-24(33)29-14-5-12-26/h6-11,15-16H,1-5,12-14,17,19,26H2,(H2,28,29,30,33)/p+1.
What are the key properties of [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl N-(3-aminopropyl)carbamate?
[4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl N-(3-aminopropyl)carbamate has a molecular weight of 503.03 g/mol, XLogP of 3.14, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[N'-[6-(4-chlorophenoxy)hexyl]-N-cyanocarbamimidoyl]amino]pyridin-1-ium-1-yl]methyl N-(3-aminopropyl)carbamate is sourced from PubChem (CID 10281587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).