3-(3H-benzimidazol-1-ium-1-ylmethyl)-2-(chloromethyl)imidazo[4,5-b]pyridine;4-[[3-(3H-benzimidazol-1-ium-1-ylmethyl)imidazo[4,5-b]pyridin-2-yl]methyl]morpholine;morpholine

C38H43ClN12O2+2 — CID 157412953

IUPAC3-(3H-benzimidazol-1-ium-1-ylmethyl)-2-(chloromethyl)imidazo[4,5-b]pyridine;4-[[3-(3H-benzimidazol-1-ium-1-ylmethyl)imidazo[4,5-b]pyridin-2-yl]methyl]morpholine;morpholine
SMILESC1COCCN1.ClCc1nc2cccnc2n1C[n+]1c[nH]c2ccccc21.c1cnc2c(c1)nc(CN1CCOCC1)n2C[n+]1c[nH]c2ccccc21
InChIInChI=1S/C19H20N6O.C15H12ClN5.C4H9NO/c1-2-6-17-15(4-1)21-13-24(17)14-25-18(12-23-8-10-26-11-9-23)22-16-5-3-7-20-19(16)25;16-8-14-19-12-5-3-7-17-15(12)21(14)10-20-9-18-11-4-1-2-6-13(11)20;1-3-6-4-2-5-1/h1-7,13H,8-12,14H2;1-7,9H,8,10H2;5H,1-4H2/p+2
InChIKeyHQYJGMJUNPWZMH-UHFFFAOYSA-P
MW735.30 g/mol
LogP3.59
Rot. Bonds7

About 3-(3H-benzimidazol-1-ium-1-ylmethyl)-2-(chloromethyl)imidazo[4,5-b]pyridine;4-[[3-(3H-benzimidazol-1-ium-1-ylmethyl)imidazo[4,5-b]pyridin-2-yl]methyl]morpholine;morpholine

3-(3H-benzimidazol-1-ium-1-ylmethyl)-2-(chloromethyl)imidazo[4,5-b]pyridine;4-[[3-(3H-benzimidazol-1-ium-1-ylmethyl)imidazo[4,5-b]pyridin-2-yl]methyl]morpholine;morpholine (PubChem CID 157412953) has the molecular formula C38H43ClN12O2+2 and a molecular weight of 735.30 g/mol. Its IUPAC name is 3-(3H-benzimidazol-1-ium-1-ylmethyl)-2-(chloromethyl)imidazo[4,5-b]pyridine;4-[[3-(3H-benzimidazol-1-ium-1-ylmethyl)imidazo[4,5-b]pyridin-2-yl]methyl]morpholine;morpholine.

Molecular Properties

Compound Name3-(3H-benzimidazol-1-ium-1-ylmethyl)-2-(chloromethyl)imidazo[4,5-b]pyridine;4-[[3-(3H-benzimidazol-1-ium-1-ylmethyl)imidazo[4,5-b]pyridin-2-yl]methyl]morpholine;morpholine
PubChem CID157412953
Molecular FormulaC38H43ClN12O2+2
Molecular Weight735.30 g/mol
Exact Mass734.33
IUPAC Name3-(3H-benzimidazol-1-ium-1-ylmethyl)-2-(chloromethyl)imidazo[4,5-b]pyridine;4-[[3-(3H-benzimidazol-1-ium-1-ylmethyl)imidazo[4,5-b]pyridin-2-yl]methyl]morpholine;morpholine
SMILESC1COCCN1.ClCc1nc2cccnc2n1C[n+]1c[nH]c2ccccc21.c1cnc2c(c1)nc(CN1CCOCC1)n2C[n+]1c[nH]c2ccccc21
InChIInChI=1S/C19H20N6O.C15H12ClN5.C4H9NO/c1-2-6-17-15(4-1)21-13-24(17)14-25-18(12-23-8-10-26-11-9-23)22-16-5-3-7-20-19(16)25;16-8-14-19-12-5-3-7-17-15(12)21(14)10-20-9-18-11-4-1-2-6-13(11)20;1-3-6-4-2-5-1/h1-7,13H,8-12,14H2;1-7,9H,8,10H2;5H,1-4H2/p+2
InChIKeyHQYJGMJUNPWZMH-UHFFFAOYSA-P
XLogP3.59
TPSA134.49 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500735.30
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-(3H-benzimidazol-1-ium-1-ylmethyl)-2-(chloromethyl)imidazo[4,5-b]pyridine;4-[[3-(3H-benzimidazol-1-ium-1-ylmethyl)imidazo[4,5-b]pyridin-2-yl]methyl]morpholine;morpholine with MolForge

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Related Compounds

N-((6,7-Difluoro-1H-benzo[d]imidazol-2-yl)methyl)-9-(3-fluorophenyl)-2-morpholino-9H-purin-6-amine
CID 60196195
N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-pyridin-3-ylpurin-6-amine
CID 78333498
6-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-N-(3-morpholin-4-ylpropyl)purine-2,6-diamine
CID 145964328
N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(4-fluorophenyl)-2-morpholin-4-ylpurin-6-amine
CID 145964414
6-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-N-(2-morpholin-4-ylethyl)purine-2,6-diamine
CID 145965775
N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(2-methyl-4-pyridinyl)-2-morpholin-4-ylpurin-6-amine
CID 145966880
N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-pyridin-2-ylpurin-6-amine
CID 145967749
N-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-pyridin-3-ylpurin-6-amine
CID 145968214
N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(2-fluoro-4-pyridinyl)-2-morpholin-4-ylpurin-6-amine
CID 145969180
N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-pyridin-4-ylpurin-6-amine
CID 145970740
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-pyridin-3-ylpurin-6-amine
CID 145976109
6-(3H-imidazo[4,5-b]pyrazin-5-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine
CID 156018365

Frequently Asked Questions

What is the IUPAC name of 3-(3H-benzimidazol-1-ium-1-ylmethyl)-2-(chloromethyl)imidazo[4,5-b]pyridine;4-[[3-(3H-benzimidazol-1-ium-1-ylmethyl)imidazo[4,5-b]pyridin-2-yl]methyl]morpholine;morpholine?
The IUPAC name of 3-(3H-benzimidazol-1-ium-1-ylmethyl)-2-(chloromethyl)imidazo[4,5-b]pyridine;4-[[3-(3H-benzimidazol-1-ium-1-ylmethyl)imidazo[4,5-b]pyridin-2-yl]methyl]morpholine;morpholine (CID 157412953) is 3-(3H-benzimidazol-1-ium-1-ylmethyl)-2-(chloromethyl)imidazo[4,5-b]pyridine;4-[[3-(3H-benzimidazol-1-ium-1-ylmethyl)imidazo[4,5-b]pyridin-2-yl]methyl]morpholine;morpholine.
What is the SMILES notation for 3-(3H-benzimidazol-1-ium-1-ylmethyl)-2-(chloromethyl)imidazo[4,5-b]pyridine;4-[[3-(3H-benzimidazol-1-ium-1-ylmethyl)imidazo[4,5-b]pyridin-2-yl]methyl]morpholine;morpholine?
The canonical SMILES for 3-(3H-benzimidazol-1-ium-1-ylmethyl)-2-(chloromethyl)imidazo[4,5-b]pyridine;4-[[3-(3H-benzimidazol-1-ium-1-ylmethyl)imidazo[4,5-b]pyridin-2-yl]methyl]morpholine;morpholine is C1COCCN1.ClCc1nc2cccnc2n1C[n+]1c[nH]c2ccccc21.c1cnc2c(c1)nc(CN1CCOCC1)n2C[n+]1c[nH]c2ccccc21.
What is the InChIKey of 3-(3H-benzimidazol-1-ium-1-ylmethyl)-2-(chloromethyl)imidazo[4,5-b]pyridine;4-[[3-(3H-benzimidazol-1-ium-1-ylmethyl)imidazo[4,5-b]pyridin-2-yl]methyl]morpholine;morpholine?
The InChIKey is HQYJGMJUNPWZMH-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H20N6O.C15H12ClN5.C4H9NO/c1-2-6-17-15(4-1)21-13-24(17)14-25-18(12-23-8-10-26-11-9-23)22-16-5-3-7-20-19(16)25;16-8-14-19-12-5-3-7-17-15(12)21(14)10-20-9-18-11-4-1-2-6-13(11)20;1-3-6-4-2-5-1/h1-7,13H,8-12,14H2;1-7,9H,8,10H2;5H,1-4H2/p+2.
What are the key properties of 3-(3H-benzimidazol-1-ium-1-ylmethyl)-2-(chloromethyl)imidazo[4,5-b]pyridine;4-[[3-(3H-benzimidazol-1-ium-1-ylmethyl)imidazo[4,5-b]pyridin-2-yl]methyl]morpholine;morpholine?
3-(3H-benzimidazol-1-ium-1-ylmethyl)-2-(chloromethyl)imidazo[4,5-b]pyridine;4-[[3-(3H-benzimidazol-1-ium-1-ylmethyl)imidazo[4,5-b]pyridin-2-yl]methyl]morpholine;morpholine has a molecular weight of 735.30 g/mol, XLogP of 3.59, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-benzimidazol-1-ium-1-ylmethyl)-2-(chloromethyl)imidazo[4,5-b]pyridine;4-[[3-(3H-benzimidazol-1-ium-1-ylmethyl)imidazo[4,5-b]pyridin-2-yl]methyl]morpholine;morpholine is sourced from PubChem (CID 157412953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).