(5Z)-5-(3,5-dimethyl-1H-benzimidazol-2-ylidene)-1-[2-methyl-6-(1,4,6-trimethyl-2,3-dihydropyridin-1-ium-5-yl)-4-pyridinyl]pentan-1-one

C28H35N4O+ — CID 172617192

IUPAC(5Z)-5-(3,5-dimethyl-1H-benzimidazol-2-ylidene)-1-[2-methyl-6-(1,4,6-trimethyl-2,3-dihydropyridin-1-ium-5-yl)-4-pyridinyl]pentan-1-one
SMILESCC1=C(c2cc(C(=O)CCC/C=C3/Nc4ccc(C)cc4N3C)cc(C)n2)C(C)=[N+](C)CC1
InChIInChI=1S/C28H35N4O/c1-18-11-12-23-25(15-18)32(6)27(30-23)10-8-7-9-26(33)22-16-20(3)29-24(17-22)28-19(2)13-14-31(5)21(28)4/h10-12,15-17,30H,7-9,13-14H2,1-6H3/q+1/b27-10-
InChIKeyHQBREVHODMZLPD-NCAUGAEKSA-N
MW443.62 g/mol
LogP5.74
Rot. Bonds6

About (5Z)-5-(3,5-dimethyl-1H-benzimidazol-2-ylidene)-1-[2-methyl-6-(1,4,6-trimethyl-2,3-dihydropyridin-1-ium-5-yl)-4-pyridinyl]pentan-1-one

(5Z)-5-(3,5-dimethyl-1H-benzimidazol-2-ylidene)-1-[2-methyl-6-(1,4,6-trimethyl-2,3-dihydropyridin-1-ium-5-yl)-4-pyridinyl]pentan-1-one (PubChem CID 172617192) has the molecular formula C28H35N4O+ and a molecular weight of 443.62 g/mol. Its IUPAC name is (5Z)-5-(3,5-dimethyl-1H-benzimidazol-2-ylidene)-1-[2-methyl-6-(1,4,6-trimethyl-2,3-dihydropyridin-1-ium-5-yl)-4-pyridinyl]pentan-1-one.

Molecular Properties

Compound Name(5Z)-5-(3,5-dimethyl-1H-benzimidazol-2-ylidene)-1-[2-methyl-6-(1,4,6-trimethyl-2,3-dihydropyridin-1-ium-5-yl)-4-pyridinyl]pentan-1-one
PubChem CID172617192
Molecular FormulaC28H35N4O+
Molecular Weight443.62 g/mol
Exact Mass443.28
IUPAC Name(5Z)-5-(3,5-dimethyl-1H-benzimidazol-2-ylidene)-1-[2-methyl-6-(1,4,6-trimethyl-2,3-dihydropyridin-1-ium-5-yl)-4-pyridinyl]pentan-1-one
SMILESCC1=C(c2cc(C(=O)CCC/C=C3/Nc4ccc(C)cc4N3C)cc(C)n2)C(C)=[N+](C)CC1
InChIInChI=1S/C28H35N4O/c1-18-11-12-23-25(15-18)32(6)27(30-23)10-8-7-9-26(33)22-16-20(3)29-24(17-22)28-19(2)13-14-31(5)21(28)4/h10-12,15-17,30H,7-9,13-14H2,1-6H3/q+1/b27-10-
InChIKeyHQBREVHODMZLPD-NCAUGAEKSA-N
XLogP5.74
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.62
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(3,5-dimethyl-1H-benzimidazol-2-ylidene)-1-[2-methyl-6-(1,4,6-trimethyl-2,3-dihydropyridin-1-ium-5-yl)-4-pyridinyl]pentan-1-one?
The IUPAC name of (5Z)-5-(3,5-dimethyl-1H-benzimidazol-2-ylidene)-1-[2-methyl-6-(1,4,6-trimethyl-2,3-dihydropyridin-1-ium-5-yl)-4-pyridinyl]pentan-1-one (CID 172617192) is (5Z)-5-(3,5-dimethyl-1H-benzimidazol-2-ylidene)-1-[2-methyl-6-(1,4,6-trimethyl-2,3-dihydropyridin-1-ium-5-yl)-4-pyridinyl]pentan-1-one.
What is the SMILES notation for (5Z)-5-(3,5-dimethyl-1H-benzimidazol-2-ylidene)-1-[2-methyl-6-(1,4,6-trimethyl-2,3-dihydropyridin-1-ium-5-yl)-4-pyridinyl]pentan-1-one?
The canonical SMILES for (5Z)-5-(3,5-dimethyl-1H-benzimidazol-2-ylidene)-1-[2-methyl-6-(1,4,6-trimethyl-2,3-dihydropyridin-1-ium-5-yl)-4-pyridinyl]pentan-1-one is CC1=C(c2cc(C(=O)CCC/C=C3/Nc4ccc(C)cc4N3C)cc(C)n2)C(C)=[N+](C)CC1.
What is the InChIKey of (5Z)-5-(3,5-dimethyl-1H-benzimidazol-2-ylidene)-1-[2-methyl-6-(1,4,6-trimethyl-2,3-dihydropyridin-1-ium-5-yl)-4-pyridinyl]pentan-1-one?
The InChIKey is HQBREVHODMZLPD-NCAUGAEKSA-N. The full InChI is InChI=1S/C28H35N4O/c1-18-11-12-23-25(15-18)32(6)27(30-23)10-8-7-9-26(33)22-16-20(3)29-24(17-22)28-19(2)13-14-31(5)21(28)4/h10-12,15-17,30H,7-9,13-14H2,1-6H3/q+1/b27-10-.
What are the key properties of (5Z)-5-(3,5-dimethyl-1H-benzimidazol-2-ylidene)-1-[2-methyl-6-(1,4,6-trimethyl-2,3-dihydropyridin-1-ium-5-yl)-4-pyridinyl]pentan-1-one?
(5Z)-5-(3,5-dimethyl-1H-benzimidazol-2-ylidene)-1-[2-methyl-6-(1,4,6-trimethyl-2,3-dihydropyridin-1-ium-5-yl)-4-pyridinyl]pentan-1-one has a molecular weight of 443.62 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(3,5-dimethyl-1H-benzimidazol-2-ylidene)-1-[2-methyl-6-(1,4,6-trimethyl-2,3-dihydropyridin-1-ium-5-yl)-4-pyridinyl]pentan-1-one is sourced from PubChem (CID 172617192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).