butane;cyclopentane;ethane;hexane;(5Z)-1-[2-(4-methoxy-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-6-methyl-4-pyridinyl]-5-(5-methyl-1,3-dihydrobenzimidazol-2-ylidene)pentan-1-one

C44H75N4O2+ — CID 172617041

IUPACbutane;cyclopentane;ethane;hexane;(5Z)-1-[2-(4-methoxy-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-6-methyl-4-pyridinyl]-5-(5-methyl-1,3-dihydrobenzimidazol-2-ylidene)pentan-1-one
SMILESC1CCCC1.CC.CCCC.CCCCCC.COC1=C(c2cc(C(=O)CCC/C=C3/Nc4ccc(C)cc4N3)cc(C)n2)C[N+](C)(C)CC1
InChIInChI=1S/C27H34N4O2.C6H14.C5H10.C4H10.C2H6/c1-18-10-11-22-24(14-18)30-27(29-22)9-7-6-8-25(32)20-15-19(2)28-23(16-20)21-17-31(3,4)13-12-26(21)33-5;1-3-5-6-4-2;1-2-4-5-3-1;1-3-4-2;1-2/h9-11,14-16H,6-8,12-13,17H2,1-5H3,(H-,28,29,30,32);3-6H2,1-2H3;1-5H2;3-4H2,1-2H3;1-2H3/p+1/b27-9-;;;;
InChIKeyDWEJYLQMUXMYJF-LFYVODLUSA-O
MW692.11 g/mol
LogP12.64
Rot. Bonds11

About butane;cyclopentane;ethane;hexane;(5Z)-1-[2-(4-methoxy-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-6-methyl-4-pyridinyl]-5-(5-methyl-1,3-dihydrobenzimidazol-2-ylidene)pentan-1-one

butane;cyclopentane;ethane;hexane;(5Z)-1-[2-(4-methoxy-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-6-methyl-4-pyridinyl]-5-(5-methyl-1,3-dihydrobenzimidazol-2-ylidene)pentan-1-one (PubChem CID 172617041) has the molecular formula C44H75N4O2+ and a molecular weight of 692.11 g/mol. Its IUPAC name is butane;cyclopentane;ethane;hexane;(5Z)-1-[2-(4-methoxy-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-6-methyl-4-pyridinyl]-5-(5-methyl-1,3-dihydrobenzimidazol-2-ylidene)pentan-1-one.

Molecular Properties

Compound Namebutane;cyclopentane;ethane;hexane;(5Z)-1-[2-(4-methoxy-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-6-methyl-4-pyridinyl]-5-(5-methyl-1,3-dihydrobenzimidazol-2-ylidene)pentan-1-one
PubChem CID172617041
Molecular FormulaC44H75N4O2+
Molecular Weight692.11 g/mol
Exact Mass691.59
IUPAC Namebutane;cyclopentane;ethane;hexane;(5Z)-1-[2-(4-methoxy-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-6-methyl-4-pyridinyl]-5-(5-methyl-1,3-dihydrobenzimidazol-2-ylidene)pentan-1-one
SMILESC1CCCC1.CC.CCCC.CCCCCC.COC1=C(c2cc(C(=O)CCC/C=C3/Nc4ccc(C)cc4N3)cc(C)n2)C[N+](C)(C)CC1
InChIInChI=1S/C27H34N4O2.C6H14.C5H10.C4H10.C2H6/c1-18-10-11-22-24(14-18)30-27(29-22)9-7-6-8-25(32)20-15-19(2)28-23(16-20)21-17-31(3,4)13-12-26(21)33-5;1-3-5-6-4-2;1-2-4-5-3-1;1-3-4-2;1-2/h9-11,14-16H,6-8,12-13,17H2,1-5H3,(H-,28,29,30,32);3-6H2,1-2H3;1-5H2;3-4H2,1-2H3;1-2H3/p+1/b27-9-;;;;
InChIKeyDWEJYLQMUXMYJF-LFYVODLUSA-O
XLogP12.64
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.11
LogP ≤ 512.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze butane;cyclopentane;ethane;hexane;(5Z)-1-[2-(4-methoxy-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-6-methyl-4-pyridinyl]-5-(5-methyl-1,3-dihydrobenzimidazol-2-ylidene)pentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of butane;cyclopentane;ethane;hexane;(5Z)-1-[2-(4-methoxy-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-6-methyl-4-pyridinyl]-5-(5-methyl-1,3-dihydrobenzimidazol-2-ylidene)pentan-1-one?
The IUPAC name of butane;cyclopentane;ethane;hexane;(5Z)-1-[2-(4-methoxy-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-6-methyl-4-pyridinyl]-5-(5-methyl-1,3-dihydrobenzimidazol-2-ylidene)pentan-1-one (CID 172617041) is butane;cyclopentane;ethane;hexane;(5Z)-1-[2-(4-methoxy-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-6-methyl-4-pyridinyl]-5-(5-methyl-1,3-dihydrobenzimidazol-2-ylidene)pentan-1-one.
What is the SMILES notation for butane;cyclopentane;ethane;hexane;(5Z)-1-[2-(4-methoxy-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-6-methyl-4-pyridinyl]-5-(5-methyl-1,3-dihydrobenzimidazol-2-ylidene)pentan-1-one?
The canonical SMILES for butane;cyclopentane;ethane;hexane;(5Z)-1-[2-(4-methoxy-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-6-methyl-4-pyridinyl]-5-(5-methyl-1,3-dihydrobenzimidazol-2-ylidene)pentan-1-one is C1CCCC1.CC.CCCC.CCCCCC.COC1=C(c2cc(C(=O)CCC/C=C3/Nc4ccc(C)cc4N3)cc(C)n2)C[N+](C)(C)CC1.
What is the InChIKey of butane;cyclopentane;ethane;hexane;(5Z)-1-[2-(4-methoxy-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-6-methyl-4-pyridinyl]-5-(5-methyl-1,3-dihydrobenzimidazol-2-ylidene)pentan-1-one?
The InChIKey is DWEJYLQMUXMYJF-LFYVODLUSA-O. The full InChI is InChI=1S/C27H34N4O2.C6H14.C5H10.C4H10.C2H6/c1-18-10-11-22-24(14-18)30-27(29-22)9-7-6-8-25(32)20-15-19(2)28-23(16-20)21-17-31(3,4)13-12-26(21)33-5;1-3-5-6-4-2;1-2-4-5-3-1;1-3-4-2;1-2/h9-11,14-16H,6-8,12-13,17H2,1-5H3,(H-,28,29,30,32);3-6H2,1-2H3;1-5H2;3-4H2,1-2H3;1-2H3/p+1/b27-9-;;;;.
What are the key properties of butane;cyclopentane;ethane;hexane;(5Z)-1-[2-(4-methoxy-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-6-methyl-4-pyridinyl]-5-(5-methyl-1,3-dihydrobenzimidazol-2-ylidene)pentan-1-one?
butane;cyclopentane;ethane;hexane;(5Z)-1-[2-(4-methoxy-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-6-methyl-4-pyridinyl]-5-(5-methyl-1,3-dihydrobenzimidazol-2-ylidene)pentan-1-one has a molecular weight of 692.11 g/mol, XLogP of 12.64, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane;cyclopentane;ethane;hexane;(5Z)-1-[2-(4-methoxy-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-6-methyl-4-pyridinyl]-5-(5-methyl-1,3-dihydrobenzimidazol-2-ylidene)pentan-1-one is sourced from PubChem (CID 172617041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).