butane;5-[4-[4-[butyl(propyl)amino]piperidin-1-yl]-3-methylanilino]nonane-2,6-dione;cyclopentane;N-(1,6-dimethylbenzimidazol-2-yl)-2-(4-methoxy-1,1,6-trimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-6-methylpyridine-4-carboxamide;ethane

C66H111N8O4+ — CID 172617030

About butane;5-[4-[4-[butyl(propyl)amino]piperidin-1-yl]-3-methylanilino]nonane-2,6-dione;cyclopentane;N-(1,6-dimethylbenzimidazol-2-yl)-2-(4-methoxy-1,1,6-trimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-6-methylpyridine-4-carboxamide;ethane

butane;5-[4-[4-[butyl(propyl)amino]piperidin-1-yl]-3-methylanilino]nonane-2,6-dione;cyclopentane;N-(1,6-dimethylbenzimidazol-2-yl)-2-(4-methoxy-1,1,6-trimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-6-methylpyridine-4-carboxamide;ethane (PubChem CID 172617030) has the molecular formula C66H111N8O4+ and a molecular weight of 1080.67 g/mol. Its IUPAC name is butane;5-[4-[4-[butyl(propyl)amino]piperidin-1-yl]-3-methylanilino]nonane-2,6-dione;cyclopentane;N-(1,6-dimethylbenzimidazol-2-yl)-2-(4-methoxy-1,1,6-trimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-6-methylpyridine-4-carboxamide;ethane.

Molecular Properties

• Compound Name: butane;5-[4-[4-[butyl(propyl)amino]piperidin-1-yl]-3-methylanilino]nonane-2,6-dione;cyclopentane;N-(1,6-dimethylbenzimidazol-2-yl)-2-(4-methoxy-1,1,6-trimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-6-methylpyridine-4-carboxamide;ethane
• PubChem CID: 172617030
• Molecular Formula: C66H111N8O4+
• Molecular Weight: 1080.67 g/mol
• Exact Mass: 1079.87
• IUPAC Name: butane;5-[4-[4-[butyl(propyl)amino]piperidin-1-yl]-3-methylanilino]nonane-2,6-dione;cyclopentane;N-(1,6-dimethylbenzimidazol-2-yl)-2-(4-methoxy-1,1,6-trimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-6-methylpyridine-4-carboxamide;ethane
• SMILES: C1CCCC1.CC.CC.CCCC.CCCCN(CCC)C1CCN(c2ccc(NC(CCC(C)=O)C(=O)CCC)cc2C)CC1.COC1=C(c2cc(C(=O)Nc3nc4ccc(C)cc4n3C)cc(C)n2)C(C)[N+](C)(C)CC1
• InChI: InChI=1S/C28H47N3O2.C25H31N5O2.C5H10.C4H10.2C2H6/c1-6-9-18-30(17-8-3)25-15-19-31(20-16-25)27-14-12-24(21-22(27)4)29-26(13-11-23(5)32)28(33)10-7-2;1-15-8-9-19-21(12-15)29(4)25(27-19)28-24(31)18-13-16(2)26-20(14-18)23-17(3)30(5,6)11-10-22(23)32-7;1-2-4-5-3-1;1-3-4-2;2*1-2/h12,14,21,25-26,29H,6-11,13,15-20H2,1-5H3;8-9,12-14,17H,10-11H2,1-7H3;1-5H2;3-4H2,1-2H3;2*1-2H3/p+1
• InChIKey: DSPFZJYDHFPGPO-UHFFFAOYSA-O
• XLogP: 15.87
• TPSA: 121.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1080.67
LogP ≤ 5	15.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butane;5-[4-[4-[butyl(propyl)amino]piperidin-1-yl]-3-methylanilino]nonane-2,6-dione;cyclopentane;N-(1,6-dimethylbenzimidazol-2-yl)-2-(4-methoxy-1,1,6-trimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-6-methylpyridine-4-carboxamide;ethane?

The IUPAC name of butane;5-[4-[4-[butyl(propyl)amino]piperidin-1-yl]-3-methylanilino]nonane-2,6-dione;cyclopentane;N-(1,6-dimethylbenzimidazol-2-yl)-2-(4-methoxy-1,1,6-trimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-6-methylpyridine-4-carboxamide;ethane (CID 172617030) is butane;5-[4-[4-[butyl(propyl)amino]piperidin-1-yl]-3-methylanilino]nonane-2,6-dione;cyclopentane;N-(1,6-dimethylbenzimidazol-2-yl)-2-(4-methoxy-1,1,6-trimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-6-methylpyridine-4-carboxamide;ethane.

What is the SMILES notation for butane;5-[4-[4-[butyl(propyl)amino]piperidin-1-yl]-3-methylanilino]nonane-2,6-dione;cyclopentane;N-(1,6-dimethylbenzimidazol-2-yl)-2-(4-methoxy-1,1,6-trimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-6-methylpyridine-4-carboxamide;ethane?

The canonical SMILES for butane;5-[4-[4-[butyl(propyl)amino]piperidin-1-yl]-3-methylanilino]nonane-2,6-dione;cyclopentane;N-(1,6-dimethylbenzimidazol-2-yl)-2-(4-methoxy-1,1,6-trimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-6-methylpyridine-4-carboxamide;ethane is C1CCCC1.CC.CC.CCCC.CCCCN(CCC)C1CCN(c2ccc(NC(CCC(C)=O)C(=O)CCC)cc2C)CC1.COC1=C(c2cc(C(=O)Nc3nc4ccc(C)cc4n3C)cc(C)n2)C(C)[N+](C)(C)CC1.

What is the InChIKey of butane;5-[4-[4-[butyl(propyl)amino]piperidin-1-yl]-3-methylanilino]nonane-2,6-dione;cyclopentane;N-(1,6-dimethylbenzimidazol-2-yl)-2-(4-methoxy-1,1,6-trimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-6-methylpyridine-4-carboxamide;ethane?

The InChIKey is DSPFZJYDHFPGPO-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H47N3O2.C25H31N5O2.C5H10.C4H10.2C2H6/c1-6-9-18-30(17-8-3)25-15-19-31(20-16-25)27-14-12-24(21-22(27)4)29-26(13-11-23(5)32)28(33)10-7-2;1-15-8-9-19-21(12-15)29(4)25(27-19)28-24(31)18-13-16(2)26-20(14-18)23-17(3)30(5,6)11-10-22(23)32-7;1-2-4-5-3-1;1-3-4-2;2*1-2/h12,14,21,25-26,29H,6-11,13,15-20H2,1-5H3;8-9,12-14,17H,10-11H2,1-7H3;1-5H2;3-4H2,1-2H3;2*1-2H3/p+1.

What are the key properties of butane;5-[4-[4-[butyl(propyl)amino]piperidin-1-yl]-3-methylanilino]nonane-2,6-dione;cyclopentane;N-(1,6-dimethylbenzimidazol-2-yl)-2-(4-methoxy-1,1,6-trimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-6-methylpyridine-4-carboxamide;ethane?

butane;5-[4-[4-[butyl(propyl)amino]piperidin-1-yl]-3-methylanilino]nonane-2,6-dione;cyclopentane;N-(1,6-dimethylbenzimidazol-2-yl)-2-(4-methoxy-1,1,6-trimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-6-methylpyridine-4-carboxamide;ethane has a molecular weight of 1080.67 g/mol, XLogP of 15.87, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for butane;5-[4-[4-[butyl(propyl)amino]piperidin-1-yl]-3-methylanilino]nonane-2,6-dione;cyclopentane;N-(1,6-dimethylbenzimidazol-2-yl)-2-(4-methoxy-1,1,6-trimethyl-3,6-dihydro-2H-pyridin-1-ium-5-yl)-6-methylpyridine-4-carboxamide;ethane is sourced from PubChem (CID 172617030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).