4-[2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethyl]morpholin-4-ium dichloride

C16H24Cl2N4O — CID 44657714

IUPAC4-[2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethyl]morpholin-4-ium dichloride
SMILES[Cl-].[Cl-].c1ccc2c(c1)n(CC[NH+]1CCOCC1)c1[n+]2CCCN1
InChIInChI=1S/C16H22N4O.2ClH/c1-2-5-15-14(4-1)19-7-3-6-17-16(19)20(15)9-8-18-10-12-21-13-11-18;;/h1-2,4-5H,3,6-13H2;2*1H
InChIKeyCTRKDLNCPXJACX-UHFFFAOYSA-N
MW359.30 g/mol
LogP-6.33
Rot. Bonds3

About 4-[2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethyl]morpholin-4-ium dichloride

4-[2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethyl]morpholin-4-ium dichloride (PubChem CID 44657714) has the molecular formula C16H24Cl2N4O and a molecular weight of 359.30 g/mol. Its IUPAC name is 4-[2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethyl]morpholin-4-ium dichloride.

Molecular Properties

Compound Name4-[2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethyl]morpholin-4-ium dichloride
PubChem CID44657714
Molecular FormulaC16H24Cl2N4O
Molecular Weight359.30 g/mol
Exact Mass358.13
IUPAC Name4-[2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethyl]morpholin-4-ium dichloride
SMILES[Cl-].[Cl-].c1ccc2c(c1)n(CC[NH+]1CCOCC1)c1[n+]2CCCN1
InChIInChI=1S/C16H22N4O.2ClH/c1-2-5-15-14(4-1)19-7-3-6-17-16(19)20(15)9-8-18-10-12-21-13-11-18;;/h1-2,4-5H,3,6-13H2;2*1H
InChIKeyCTRKDLNCPXJACX-UHFFFAOYSA-N
XLogP-6.33
TPSA34.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.30
LogP ≤ 5-6.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)ethyl]morpholin-4-ium dichloride
CID 44656530
10-(2-piperidin-1-ium-1-ylethyl)-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium dichloride
CID 44656117
10-benzyl-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium chloride
CID 44657208
10-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium chloride
CID 44655384
1-(4-fluorophenyl)-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone
CID 5038588
1-naphthalen-1-yl-2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethanone bromide
CID 44656362
4-[2-(2,4-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-3-yl)ethyl]morpholin-4-ium dichloride
CID 44656862
5-(2-morpholin-4-ium-4-ylethyl)pyrrolo[1,2-a]quinoxalin-4-one chloride
CID 110186954
(2R)-1-[2-amino-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-1-ium-1-yl]-3-(2-methoxyphenoxy)propan-2-ol
CID 6965423
4-[3-(2-phenyl-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl)propyl]morpholin-4-ium
CID 5178931
1-[2-(4-methylphenoxy)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)benzimidazol-3-ium-2-amine
CID 7308203
4-iodo-1-methyl-N-[1-(2-morpholin-4-ium-4-ylethyl)benzimidazol-2-yl]pyrazole-3-carboxamide
CID 4750046

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethyl]morpholin-4-ium dichloride?
The IUPAC name of 4-[2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethyl]morpholin-4-ium dichloride (CID 44657714) is 4-[2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethyl]morpholin-4-ium dichloride.
What is the SMILES notation for 4-[2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethyl]morpholin-4-ium dichloride?
The canonical SMILES for 4-[2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethyl]morpholin-4-ium dichloride is [Cl-].[Cl-].c1ccc2c(c1)n(CC[NH+]1CCOCC1)c1[n+]2CCCN1.
What is the InChIKey of 4-[2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethyl]morpholin-4-ium dichloride?
The InChIKey is CTRKDLNCPXJACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O.2ClH/c1-2-5-15-14(4-1)19-7-3-6-17-16(19)20(15)9-8-18-10-12-21-13-11-18;;/h1-2,4-5H,3,6-13H2;2*1H.
What are the key properties of 4-[2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethyl]morpholin-4-ium dichloride?
4-[2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethyl]morpholin-4-ium dichloride has a molecular weight of 359.30 g/mol, XLogP of -6.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,2,3,4-tetrahydropyrimido[1,2-a]benzimidazol-5-ium-10-yl)ethyl]morpholin-4-ium dichloride is sourced from PubChem (CID 44657714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).