butane;cyclopentane;1,3-difluoro-5-methylbenzene;(5Z)-5-(3,5-dimethyl-1H-benzimidazol-2-ylidene)-1-[2-(4-methoxy-1,1,6-trimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-6-methyl-4-pyridinyl]pentan-1-one;3,6-dimethylnonane;methoxymethane;3-methyloctane;N-methyl-5-oxopentanamide

C73H126F2N5O5+ — CID 172617018

IUPACbutane;cyclopentane;1,3-difluoro-5-methylbenzene;(5Z)-5-(3,5-dimethyl-1H-benzimidazol-2-ylidene)-1-[2-(4-methoxy-1,1,6-trimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-6-methyl-4-pyridinyl]pentan-1-one;3,6-dimethylnonane;methoxymethane;3-methyloctane;N-methyl-5-oxopentanamide
SMILESC1CCCC1.CCCC.CCCC(C)CCC(C)CC.CCCCCC(C)CC.CNC(=O)CCCC=O.COC.COC1=C(c2cc(C(=O)CCC/C=C3/Nc4ccc(C)cc4N3C)cc(C)n2)C(C)[N+](C)(C)CC1.Cc1cc(F)cc(F)c1
InChIInChI=1S/C29H39N4O2.C11H24.C9H20.C7H6F2.C6H11NO2.C5H10.C4H10.C2H6O/c1-19-12-13-23-25(16-19)32(4)28(31-23)11-9-8-10-26(34)22-17-20(2)30-24(18-22)29-21(3)33(5,6)15-14-27(29)35-7;1-5-7-11(4)9-8-10(3)6-2;1-4-6-7-8-9(3)5-2;1-5-2-6(8)4-7(9)3-5;1-7-6(9)4-2-3-5-8;1-2-4-5-3-1;1-3-4-2;1-3-2/h11-13,16-18,21,31H,8-10,14-15H2,1-7H3;10-11H,5-9H2,1-4H3;9H,4-8H2,1-3H3;2-4H,1H3;5H,2-4H2,1H3,(H,7,9);1-5H2;3-4H2,1-2H3;1-2H3/q+1;;;;;;;/b28-11-;;;;;;;
InChIKeySJEJYENKICFWSU-HFPBAPMSSA-N
MW1191.84 g/mol
LogP19.94
Rot. Bonds23

About butane;cyclopentane;1,3-difluoro-5-methylbenzene;(5Z)-5-(3,5-dimethyl-1H-benzimidazol-2-ylidene)-1-[2-(4-methoxy-1,1,6-trimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-6-methyl-4-pyridinyl]pentan-1-one;3,6-dimethylnonane;methoxymethane;3-methyloctane;N-methyl-5-oxopentanamide

butane;cyclopentane;1,3-difluoro-5-methylbenzene;(5Z)-5-(3,5-dimethyl-1H-benzimidazol-2-ylidene)-1-[2-(4-methoxy-1,1,6-trimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-6-methyl-4-pyridinyl]pentan-1-one;3,6-dimethylnonane;methoxymethane;3-methyloctane;N-methyl-5-oxopentanamide (PubChem CID 172617018) has the molecular formula C73H126F2N5O5+ and a molecular weight of 1191.84 g/mol. Its IUPAC name is butane;cyclopentane;1,3-difluoro-5-methylbenzene;(5Z)-5-(3,5-dimethyl-1H-benzimidazol-2-ylidene)-1-[2-(4-methoxy-1,1,6-trimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-6-methyl-4-pyridinyl]pentan-1-one;3,6-dimethylnonane;methoxymethane;3-methyloctane;N-methyl-5-oxopentanamide.

Molecular Properties

Compound Namebutane;cyclopentane;1,3-difluoro-5-methylbenzene;(5Z)-5-(3,5-dimethyl-1H-benzimidazol-2-ylidene)-1-[2-(4-methoxy-1,1,6-trimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-6-methyl-4-pyridinyl]pentan-1-one;3,6-dimethylnonane;methoxymethane;3-methyloctane;N-methyl-5-oxopentanamide
PubChem CID172617018
Molecular FormulaC73H126F2N5O5+
Molecular Weight1191.84 g/mol
Exact Mass1190.97
IUPAC Namebutane;cyclopentane;1,3-difluoro-5-methylbenzene;(5Z)-5-(3,5-dimethyl-1H-benzimidazol-2-ylidene)-1-[2-(4-methoxy-1,1,6-trimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-6-methyl-4-pyridinyl]pentan-1-one;3,6-dimethylnonane;methoxymethane;3-methyloctane;N-methyl-5-oxopentanamide
SMILESC1CCCC1.CCCC.CCCC(C)CCC(C)CC.CCCCCC(C)CC.CNC(=O)CCCC=O.COC.COC1=C(c2cc(C(=O)CCC/C=C3/Nc4ccc(C)cc4N3C)cc(C)n2)C(C)[N+](C)(C)CC1.Cc1cc(F)cc(F)c1
InChIInChI=1S/C29H39N4O2.C11H24.C9H20.C7H6F2.C6H11NO2.C5H10.C4H10.C2H6O/c1-19-12-13-23-25(16-19)32(4)28(31-23)11-9-8-10-26(34)22-17-20(2)30-24(18-22)29-21(3)33(5,6)15-14-27(29)35-7;1-5-7-11(4)9-8-10(3)6-2;1-4-6-7-8-9(3)5-2;1-5-2-6(8)4-7(9)3-5;1-7-6(9)4-2-3-5-8;1-2-4-5-3-1;1-3-4-2;1-3-2/h11-13,16-18,21,31H,8-10,14-15H2,1-7H3;10-11H,5-9H2,1-4H3;9H,4-8H2,1-3H3;2-4H,1H3;5H,2-4H2,1H3,(H,7,9);1-5H2;3-4H2,1-2H3;1-2H3/q+1;;;;;;;/b28-11-;;;;;;;
InChIKeySJEJYENKICFWSU-HFPBAPMSSA-N
XLogP19.94
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001191.84
LogP ≤ 519.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze butane;cyclopentane;1,3-difluoro-5-methylbenzene;(5Z)-5-(3,5-dimethyl-1H-benzimidazol-2-ylidene)-1-[2-(4-methoxy-1,1,6-trimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-6-methyl-4-pyridinyl]pentan-1-one;3,6-dimethylnonane;methoxymethane;3-methyloctane;N-methyl-5-oxopentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butane;cyclopentane;1,3-difluoro-5-methylbenzene;(5Z)-5-(3,5-dimethyl-1H-benzimidazol-2-ylidene)-1-[2-(4-methoxy-1,1,6-trimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-6-methyl-4-pyridinyl]pentan-1-one;3,6-dimethylnonane;methoxymethane;3-methyloctane;N-methyl-5-oxopentanamide?
The IUPAC name of butane;cyclopentane;1,3-difluoro-5-methylbenzene;(5Z)-5-(3,5-dimethyl-1H-benzimidazol-2-ylidene)-1-[2-(4-methoxy-1,1,6-trimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-6-methyl-4-pyridinyl]pentan-1-one;3,6-dimethylnonane;methoxymethane;3-methyloctane;N-methyl-5-oxopentanamide (CID 172617018) is butane;cyclopentane;1,3-difluoro-5-methylbenzene;(5Z)-5-(3,5-dimethyl-1H-benzimidazol-2-ylidene)-1-[2-(4-methoxy-1,1,6-trimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-6-methyl-4-pyridinyl]pentan-1-one;3,6-dimethylnonane;methoxymethane;3-methyloctane;N-methyl-5-oxopentanamide.
What is the SMILES notation for butane;cyclopentane;1,3-difluoro-5-methylbenzene;(5Z)-5-(3,5-dimethyl-1H-benzimidazol-2-ylidene)-1-[2-(4-methoxy-1,1,6-trimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-6-methyl-4-pyridinyl]pentan-1-one;3,6-dimethylnonane;methoxymethane;3-methyloctane;N-methyl-5-oxopentanamide?
The canonical SMILES for butane;cyclopentane;1,3-difluoro-5-methylbenzene;(5Z)-5-(3,5-dimethyl-1H-benzimidazol-2-ylidene)-1-[2-(4-methoxy-1,1,6-trimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-6-methyl-4-pyridinyl]pentan-1-one;3,6-dimethylnonane;methoxymethane;3-methyloctane;N-methyl-5-oxopentanamide is C1CCCC1.CCCC.CCCC(C)CCC(C)CC.CCCCCC(C)CC.CNC(=O)CCCC=O.COC.COC1=C(c2cc(C(=O)CCC/C=C3/Nc4ccc(C)cc4N3C)cc(C)n2)C(C)[N+](C)(C)CC1.Cc1cc(F)cc(F)c1.
What is the InChIKey of butane;cyclopentane;1,3-difluoro-5-methylbenzene;(5Z)-5-(3,5-dimethyl-1H-benzimidazol-2-ylidene)-1-[2-(4-methoxy-1,1,6-trimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-6-methyl-4-pyridinyl]pentan-1-one;3,6-dimethylnonane;methoxymethane;3-methyloctane;N-methyl-5-oxopentanamide?
The InChIKey is SJEJYENKICFWSU-HFPBAPMSSA-N. The full InChI is InChI=1S/C29H39N4O2.C11H24.C9H20.C7H6F2.C6H11NO2.C5H10.C4H10.C2H6O/c1-19-12-13-23-25(16-19)32(4)28(31-23)11-9-8-10-26(34)22-17-20(2)30-24(18-22)29-21(3)33(5,6)15-14-27(29)35-7;1-5-7-11(4)9-8-10(3)6-2;1-4-6-7-8-9(3)5-2;1-5-2-6(8)4-7(9)3-5;1-7-6(9)4-2-3-5-8;1-2-4-5-3-1;1-3-4-2;1-3-2/h11-13,16-18,21,31H,8-10,14-15H2,1-7H3;10-11H,5-9H2,1-4H3;9H,4-8H2,1-3H3;2-4H,1H3;5H,2-4H2,1H3,(H,7,9);1-5H2;3-4H2,1-2H3;1-2H3/q+1;;;;;;;/b28-11-;;;;;;;.
What are the key properties of butane;cyclopentane;1,3-difluoro-5-methylbenzene;(5Z)-5-(3,5-dimethyl-1H-benzimidazol-2-ylidene)-1-[2-(4-methoxy-1,1,6-trimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-6-methyl-4-pyridinyl]pentan-1-one;3,6-dimethylnonane;methoxymethane;3-methyloctane;N-methyl-5-oxopentanamide?
butane;cyclopentane;1,3-difluoro-5-methylbenzene;(5Z)-5-(3,5-dimethyl-1H-benzimidazol-2-ylidene)-1-[2-(4-methoxy-1,1,6-trimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-6-methyl-4-pyridinyl]pentan-1-one;3,6-dimethylnonane;methoxymethane;3-methyloctane;N-methyl-5-oxopentanamide has a molecular weight of 1191.84 g/mol, XLogP of 19.94, 23 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butane;cyclopentane;1,3-difluoro-5-methylbenzene;(5Z)-5-(3,5-dimethyl-1H-benzimidazol-2-ylidene)-1-[2-(4-methoxy-1,1,6-trimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-6-methyl-4-pyridinyl]pentan-1-one;3,6-dimethylnonane;methoxymethane;3-methyloctane;N-methyl-5-oxopentanamide is sourced from PubChem (CID 172617018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).