2-[(E)-2-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]ethenyl]-N,N,1-trimethylquinolin-1-ium-6-amine;2,5-dimethyl-1H-pyrrole-3-carbaldehyde;bis(4-methylbenzenesulfonate);N,N,1,2-tetramethylquinolin-1-ium-6-amine

C60H69N7O7S2 — CID 159637789

IUPAC2-[(E)-2-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]ethenyl]-N,N,1-trimethylquinolin-1-ium-6-amine;2,5-dimethyl-1H-pyrrole-3-carbaldehyde;bis(4-methylbenzenesulfonate);N,N,1,2-tetramethylquinolin-1-ium-6-amine
SMILESCc1cc(C=O)c(C)[nH]1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc2cc(N(C)C)ccc2[n+]1C.Cc1cccnc1-n1c(C)cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c1C
InChIInChI=1S/C26H29N4.C13H17N2.C7H9NO.2C7H8O3S/c1-18-8-7-15-27-26(18)30-19(2)16-21(20(30)3)9-11-23-12-10-22-17-24(28(4)5)13-14-25(22)29(23)6;1-10-5-6-11-9-12(14(2)3)7-8-13(11)15(10)4;1-5-3-7(4-9)6(2)8-5;2*1-6-2-4-7(5-3-6)11(8,9)10/h7-17H,1-6H3;5-9H,1-4H3;3-4,8H,1-2H3;2*2-5H,1H3,(H,8,9,10)/q2*+1;;;/p-2
InChIKeyNSSRGCOPTRUZBB-UHFFFAOYSA-L
MW1064.39 g/mol
LogP10.29
Rot. Bonds8

About 2-[(E)-2-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]ethenyl]-N,N,1-trimethylquinolin-1-ium-6-amine;2,5-dimethyl-1H-pyrrole-3-carbaldehyde;bis(4-methylbenzenesulfonate);N,N,1,2-tetramethylquinolin-1-ium-6-amine

2-[(E)-2-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]ethenyl]-N,N,1-trimethylquinolin-1-ium-6-amine;2,5-dimethyl-1H-pyrrole-3-carbaldehyde;bis(4-methylbenzenesulfonate);N,N,1,2-tetramethylquinolin-1-ium-6-amine (PubChem CID 159637789) has the molecular formula C60H69N7O7S2 and a molecular weight of 1064.39 g/mol. Its IUPAC name is 2-[(E)-2-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]ethenyl]-N,N,1-trimethylquinolin-1-ium-6-amine;2,5-dimethyl-1H-pyrrole-3-carbaldehyde;bis(4-methylbenzenesulfonate);N,N,1,2-tetramethylquinolin-1-ium-6-amine.

Molecular Properties

Compound Name2-[(E)-2-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]ethenyl]-N,N,1-trimethylquinolin-1-ium-6-amine;2,5-dimethyl-1H-pyrrole-3-carbaldehyde;bis(4-methylbenzenesulfonate);N,N,1,2-tetramethylquinolin-1-ium-6-amine
PubChem CID159637789
Molecular FormulaC60H69N7O7S2
Molecular Weight1064.39 g/mol
Exact Mass1063.47
IUPAC Name2-[(E)-2-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]ethenyl]-N,N,1-trimethylquinolin-1-ium-6-amine;2,5-dimethyl-1H-pyrrole-3-carbaldehyde;bis(4-methylbenzenesulfonate);N,N,1,2-tetramethylquinolin-1-ium-6-amine
SMILESCc1cc(C=O)c(C)[nH]1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc2cc(N(C)C)ccc2[n+]1C.Cc1cccnc1-n1c(C)cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c1C
InChIInChI=1S/C26H29N4.C13H17N2.C7H9NO.2C7H8O3S/c1-18-8-7-15-27-26(18)30-19(2)16-21(20(30)3)9-11-23-12-10-22-17-24(28(4)5)13-14-25(22)29(23)6;1-10-5-6-11-9-12(14(2)3)7-8-13(11)15(10)4;1-5-3-7(4-9)6(2)8-5;2*1-6-2-4-7(5-3-6)11(8,9)10/h7-17H,1-6H3;5-9H,1-4H3;3-4,8H,1-2H3;2*2-5H,1H3,(H,8,9,10)/q2*+1;;;/p-2
InChIKeyNSSRGCOPTRUZBB-UHFFFAOYSA-L
XLogP10.29
TPSA179.32 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001064.39
LogP ≤ 510.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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)-2-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]ethenyl]-N,N,1-trimethylquinolin-1-ium-6-amine;2,5-dimethyl-1H-pyrrole-3-carbaldehyde;bis(4-methylbenzenesulfonate);N,N,1,2-tetramethylquinolin-1-ium-6-amine?
The IUPAC name of 2-[(E)-2-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]ethenyl]-N,N,1-trimethylquinolin-1-ium-6-amine;2,5-dimethyl-1H-pyrrole-3-carbaldehyde;bis(4-methylbenzenesulfonate);N,N,1,2-tetramethylquinolin-1-ium-6-amine (CID 159637789) is 2-[(E)-2-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]ethenyl]-N,N,1-trimethylquinolin-1-ium-6-amine;2,5-dimethyl-1H-pyrrole-3-carbaldehyde;bis(4-methylbenzenesulfonate);N,N,1,2-tetramethylquinolin-1-ium-6-amine.
What is the SMILES notation for 2-[(E)-2-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]ethenyl]-N,N,1-trimethylquinolin-1-ium-6-amine;2,5-dimethyl-1H-pyrrole-3-carbaldehyde;bis(4-methylbenzenesulfonate);N,N,1,2-tetramethylquinolin-1-ium-6-amine?
The canonical SMILES for 2-[(E)-2-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]ethenyl]-N,N,1-trimethylquinolin-1-ium-6-amine;2,5-dimethyl-1H-pyrrole-3-carbaldehyde;bis(4-methylbenzenesulfonate);N,N,1,2-tetramethylquinolin-1-ium-6-amine is Cc1cc(C=O)c(C)[nH]1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc2cc(N(C)C)ccc2[n+]1C.Cc1cccnc1-n1c(C)cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c1C.
What is the InChIKey of 2-[(E)-2-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]ethenyl]-N,N,1-trimethylquinolin-1-ium-6-amine;2,5-dimethyl-1H-pyrrole-3-carbaldehyde;bis(4-methylbenzenesulfonate);N,N,1,2-tetramethylquinolin-1-ium-6-amine?
The InChIKey is NSSRGCOPTRUZBB-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H29N4.C13H17N2.C7H9NO.2C7H8O3S/c1-18-8-7-15-27-26(18)30-19(2)16-21(20(30)3)9-11-23-12-10-22-17-24(28(4)5)13-14-25(22)29(23)6;1-10-5-6-11-9-12(14(2)3)7-8-13(11)15(10)4;1-5-3-7(4-9)6(2)8-5;2*1-6-2-4-7(5-3-6)11(8,9)10/h7-17H,1-6H3;5-9H,1-4H3;3-4,8H,1-2H3;2*2-5H,1H3,(H,8,9,10)/q2*+1;;;/p-2.
What are the key properties of 2-[(E)-2-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]ethenyl]-N,N,1-trimethylquinolin-1-ium-6-amine;2,5-dimethyl-1H-pyrrole-3-carbaldehyde;bis(4-methylbenzenesulfonate);N,N,1,2-tetramethylquinolin-1-ium-6-amine?
2-[(E)-2-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]ethenyl]-N,N,1-trimethylquinolin-1-ium-6-amine;2,5-dimethyl-1H-pyrrole-3-carbaldehyde;bis(4-methylbenzenesulfonate);N,N,1,2-tetramethylquinolin-1-ium-6-amine has a molecular weight of 1064.39 g/mol, XLogP of 10.29, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]ethenyl]-N,N,1-trimethylquinolin-1-ium-6-amine;2,5-dimethyl-1H-pyrrole-3-carbaldehyde;bis(4-methylbenzenesulfonate);N,N,1,2-tetramethylquinolin-1-ium-6-amine is sourced from PubChem (CID 159637789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).