2-[(E)-3-[5,6-dichloro-1,3-bis[[4-(chloromethyl)phenyl]methyl]benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium chloride

C34H28Cl5N3O — CID 70691021

IUPAC2-[(E)-3-[5,6-dichloro-1,3-bis[[4-(chloromethyl)phenyl]methyl]benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium chloride
SMILESC[n+]1c(/C=C/C=C2N(Cc3ccc(CCl)cc3)c3cc(Cl)c(Cl)cc3N2Cc2ccc(CCl)cc2)oc2ccccc21.[Cl-]
InChIInChI=1S/C34H28Cl4N3O.ClH/c1-39-29-5-2-3-6-32(29)42-34(39)8-4-7-33-40(21-25-13-9-23(19-35)10-14-25)30-17-27(37)28(38)18-31(30)41(33)22-26-15-11-24(20-36)12-16-26;/h2-18H,19-22H2,1H3;1H/q+1;/p-1
InChIKeyRUVJFMSQTCEAAB-UHFFFAOYSA-M
MW671.88 g/mol
LogP6.63
Rot. Bonds8

About 2-[(E)-3-[5,6-dichloro-1,3-bis[[4-(chloromethyl)phenyl]methyl]benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium chloride

2-[(E)-3-[5,6-dichloro-1,3-bis[[4-(chloromethyl)phenyl]methyl]benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium chloride (PubChem CID 70691021) has the molecular formula C34H28Cl5N3O and a molecular weight of 671.88 g/mol. Its IUPAC name is 2-[(E)-3-[5,6-dichloro-1,3-bis[[4-(chloromethyl)phenyl]methyl]benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium chloride.

Molecular Properties

Compound Name2-[(E)-3-[5,6-dichloro-1,3-bis[[4-(chloromethyl)phenyl]methyl]benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium chloride
PubChem CID70691021
Molecular FormulaC34H28Cl5N3O
Molecular Weight671.88 g/mol
Exact Mass669.07
IUPAC Name2-[(E)-3-[5,6-dichloro-1,3-bis[[4-(chloromethyl)phenyl]methyl]benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium chloride
SMILESC[n+]1c(/C=C/C=C2N(Cc3ccc(CCl)cc3)c3cc(Cl)c(Cl)cc3N2Cc2ccc(CCl)cc2)oc2ccccc21.[Cl-]
InChIInChI=1S/C34H28Cl4N3O.ClH/c1-39-29-5-2-3-6-32(29)42-34(39)8-4-7-33-40(21-25-13-9-23(19-35)10-14-25)30-17-27(37)28(38)18-31(30)41(33)22-26-15-11-24(20-36)12-16-26;/h2-18H,19-22H2,1H3;1H/q+1;/p-1
InChIKeyRUVJFMSQTCEAAB-UHFFFAOYSA-M
XLogP6.63
TPSA23.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.88
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[5,6-dichloro-1,3-bis[[4-(chloromethyl)phenyl]methyl]benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium chloride?
The IUPAC name of 2-[(E)-3-[5,6-dichloro-1,3-bis[[4-(chloromethyl)phenyl]methyl]benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium chloride (CID 70691021) is 2-[(E)-3-[5,6-dichloro-1,3-bis[[4-(chloromethyl)phenyl]methyl]benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium chloride.
What is the SMILES notation for 2-[(E)-3-[5,6-dichloro-1,3-bis[[4-(chloromethyl)phenyl]methyl]benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium chloride?
The canonical SMILES for 2-[(E)-3-[5,6-dichloro-1,3-bis[[4-(chloromethyl)phenyl]methyl]benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium chloride is C[n+]1c(/C=C/C=C2N(Cc3ccc(CCl)cc3)c3cc(Cl)c(Cl)cc3N2Cc2ccc(CCl)cc2)oc2ccccc21.[Cl-].
What is the InChIKey of 2-[(E)-3-[5,6-dichloro-1,3-bis[[4-(chloromethyl)phenyl]methyl]benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium chloride?
The InChIKey is RUVJFMSQTCEAAB-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H28Cl4N3O.ClH/c1-39-29-5-2-3-6-32(29)42-34(39)8-4-7-33-40(21-25-13-9-23(19-35)10-14-25)30-17-27(37)28(38)18-31(30)41(33)22-26-15-11-24(20-36)12-16-26;/h2-18H,19-22H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-[(E)-3-[5,6-dichloro-1,3-bis[[4-(chloromethyl)phenyl]methyl]benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium chloride?
2-[(E)-3-[5,6-dichloro-1,3-bis[[4-(chloromethyl)phenyl]methyl]benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium chloride has a molecular weight of 671.88 g/mol, XLogP of 6.63, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[5,6-dichloro-1,3-bis[[4-(chloromethyl)phenyl]methyl]benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium chloride is sourced from PubChem (CID 70691021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).