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

C34H28Cl4N3O+ — CID 20686611

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
SMILESC[n+]1c(/C=C/C=C2N(Cc3ccc(CCl)cc3)c3cc(Cl)c(Cl)cc3N2Cc2ccc(CCl)cc2)oc2ccccc21
InChIInChI=1S/C34H28Cl4N3O/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/q+1
InChIKeyGRSZUBMAIXOGKW-UHFFFAOYSA-N
MW636.43 g/mol
LogP9.62
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

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 (PubChem CID 20686611) has the molecular formula C34H28Cl4N3O+ and a molecular weight of 636.43 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.

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
PubChem CID20686611
Molecular FormulaC34H28Cl4N3O+
Molecular Weight636.43 g/mol
Exact Mass634.10
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
SMILESC[n+]1c(/C=C/C=C2N(Cc3ccc(CCl)cc3)c3cc(Cl)c(Cl)cc3N2Cc2ccc(CCl)cc2)oc2ccccc21
InChIInChI=1S/C34H28Cl4N3O/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/q+1
InChIKeyGRSZUBMAIXOGKW-UHFFFAOYSA-N
XLogP9.62
TPSA23.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.43
LogP ≤ 59.62
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?
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 (CID 20686611) 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.
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?
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 is C[n+]1c(/C=C/C=C2N(Cc3ccc(CCl)cc3)c3cc(Cl)c(Cl)cc3N2Cc2ccc(CCl)cc2)oc2ccccc21.
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?
The InChIKey is GRSZUBMAIXOGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28Cl4N3O/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/q+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?
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 has a molecular weight of 636.43 g/mol, XLogP of 9.62, 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 is sourced from PubChem (CID 20686611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).