1-(decoxymethyl)-3-prop-2-enylbenzimidazol-2-imine;hydrochloride

C21H34ClN3O — CID 44888980

IUPAC1-(decoxymethyl)-3-prop-2-enylbenzimidazol-2-imine;hydrochloride
SMILESCl.[H]/N=c1\n(CC=C)c2ccccc2n1COCCCCCCCCCC
InChIInChI=1S/C21H33N3O.ClH/c1-3-5-6-7-8-9-10-13-17-25-18-24-20-15-12-11-14-19(20)23(16-4-2)21(24)22;/h4,11-12,14-15,22H,2-3,5-10,13,16-18H2,1H3;1H/b22-21+;
InChIKeyPYJCHENUUMTLNF-QUABFQRHSA-N
MW379.98 g/mol
LogP5.64
Rot. Bonds13

About 1-(decoxymethyl)-3-prop-2-enylbenzimidazol-2-imine;hydrochloride

1-(decoxymethyl)-3-prop-2-enylbenzimidazol-2-imine;hydrochloride (PubChem CID 44888980) has the molecular formula C21H34ClN3O and a molecular weight of 379.98 g/mol. Its IUPAC name is 1-(decoxymethyl)-3-prop-2-enylbenzimidazol-2-imine;hydrochloride.

Molecular Properties

Compound Name1-(decoxymethyl)-3-prop-2-enylbenzimidazol-2-imine;hydrochloride
PubChem CID44888980
Molecular FormulaC21H34ClN3O
Molecular Weight379.98 g/mol
Exact Mass379.24
IUPAC Name1-(decoxymethyl)-3-prop-2-enylbenzimidazol-2-imine;hydrochloride
SMILESCl.[H]/N=c1\n(CC=C)c2ccccc2n1COCCCCCCCCCC
InChIInChI=1S/C21H33N3O.ClH/c1-3-5-6-7-8-9-10-13-17-25-18-24-20-15-12-11-14-19(20)23(16-4-2)21(24)22;/h4,11-12,14-15,22H,2-3,5-10,13,16-18H2,1H3;1H/b22-21+;
InChIKeyPYJCHENUUMTLNF-QUABFQRHSA-N
XLogP5.64
TPSA42.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.98
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(octoxymethyl)-3-propylbenzimidazol-2-imine;hydrochloride
CID 44888968
1-butyl-3-(dodecoxymethyl)benzimidazol-2-imine
CID 3794476
2-[3-(decoxymethyl)-2-iminobenzimidazol-1-yl]-N,N-diethylethanamine;hydrochloride
CID 52997650
1-[2-(4-methoxyphenoxy)ethyl]-3-prop-2-enylbenzimidazol-2-imine
CID 798717
[1,3-bis(prop-2-enyl)benzimidazol-2-ylidene]chromium
CID 11429221
1-(hexoxymethyl)-2-[6-[1-(hexoxymethyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazole;iron(2+);dichloride
CID 70013202
1-butyl-3-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-imine
CID 2984680
(2R)-1-(3-hexyl-2-iminobenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 28821718
1-pentoxypentane;styrene
CID 174531543
(2R)-1-(3-heptyl-2-iminobenzimidazol-1-yl)-3-phenoxypropan-2-ol
CID 98123592
1-ethyl-3-[3-(4-fluorophenoxy)propyl]benzimidazol-2-imine;hydrochloride
CID 146051181
2-[1-(dodecoxymethyl)-3-methylbenzimidazol-3-ium-2-yl]-1-phenylethanol
CID 4317019

Frequently Asked Questions

What is the IUPAC name of 1-(decoxymethyl)-3-prop-2-enylbenzimidazol-2-imine;hydrochloride?
The IUPAC name of 1-(decoxymethyl)-3-prop-2-enylbenzimidazol-2-imine;hydrochloride (CID 44888980) is 1-(decoxymethyl)-3-prop-2-enylbenzimidazol-2-imine;hydrochloride.
What is the SMILES notation for 1-(decoxymethyl)-3-prop-2-enylbenzimidazol-2-imine;hydrochloride?
The canonical SMILES for 1-(decoxymethyl)-3-prop-2-enylbenzimidazol-2-imine;hydrochloride is Cl.[H]/N=c1\n(CC=C)c2ccccc2n1COCCCCCCCCCC.
What is the InChIKey of 1-(decoxymethyl)-3-prop-2-enylbenzimidazol-2-imine;hydrochloride?
The InChIKey is PYJCHENUUMTLNF-QUABFQRHSA-N. The full InChI is InChI=1S/C21H33N3O.ClH/c1-3-5-6-7-8-9-10-13-17-25-18-24-20-15-12-11-14-19(20)23(16-4-2)21(24)22;/h4,11-12,14-15,22H,2-3,5-10,13,16-18H2,1H3;1H/b22-21+;.
What are the key properties of 1-(decoxymethyl)-3-prop-2-enylbenzimidazol-2-imine;hydrochloride?
1-(decoxymethyl)-3-prop-2-enylbenzimidazol-2-imine;hydrochloride has a molecular weight of 379.98 g/mol, XLogP of 5.64, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(decoxymethyl)-3-prop-2-enylbenzimidazol-2-imine;hydrochloride is sourced from PubChem (CID 44888980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).