1,1,1-trifluoro-N-methyl-N-[1-[2-(1-pentylquinolin-1-ium-2-yl)ethenyl]-3-[2-(1-pentylquinolin-2-ylidene)ethylidene]inden-2-yl]methanesulfonamide

C43H45F3N3O2S+ — CID 76810930

IUPAC1,1,1-trifluoro-N-methyl-N-[1-[2-(1-pentylquinolin-1-ium-2-yl)ethenyl]-3-[2-(1-pentylquinolin-2-ylidene)ethylidene]inden-2-yl]methanesulfonamide
SMILESCCCCCN1C(=CC=C2C(N(C)S(=O)(=O)C(F)(F)F)=C(C=Cc3ccc4ccccc4[n+]3CCCCC)c3ccccc32)C=Cc2ccccc21
InChIInChI=1S/C43H45F3N3O2S/c1-4-6-14-30-48-34(24-22-32-16-8-12-20-40(32)48)26-28-38-36-18-10-11-19-37(36)39(42(38)47(3)52(50,51)43(44,45)46)29-27-35-25-23-33-17-9-13-21-41(33)49(35)31-15-7-5-2/h8-13,16-29H,4-7,14-15,30-31H2,1-3H3/q+1
InChIKeyLOSXISNWGWHTSB-UHFFFAOYSA-N
MW724.91 g/mol
LogP10.53
Rot. Bonds13

About 1,1,1-trifluoro-N-methyl-N-[1-[2-(1-pentylquinolin-1-ium-2-yl)ethenyl]-3-[2-(1-pentylquinolin-2-ylidene)ethylidene]inden-2-yl]methanesulfonamide

1,1,1-trifluoro-N-methyl-N-[1-[2-(1-pentylquinolin-1-ium-2-yl)ethenyl]-3-[2-(1-pentylquinolin-2-ylidene)ethylidene]inden-2-yl]methanesulfonamide (PubChem CID 76810930) has the molecular formula C43H45F3N3O2S+ and a molecular weight of 724.91 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-methyl-N-[1-[2-(1-pentylquinolin-1-ium-2-yl)ethenyl]-3-[2-(1-pentylquinolin-2-ylidene)ethylidene]inden-2-yl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-methyl-N-[1-[2-(1-pentylquinolin-1-ium-2-yl)ethenyl]-3-[2-(1-pentylquinolin-2-ylidene)ethylidene]inden-2-yl]methanesulfonamide
PubChem CID76810930
Molecular FormulaC43H45F3N3O2S+
Molecular Weight724.91 g/mol
Exact Mass724.32
IUPAC Name1,1,1-trifluoro-N-methyl-N-[1-[2-(1-pentylquinolin-1-ium-2-yl)ethenyl]-3-[2-(1-pentylquinolin-2-ylidene)ethylidene]inden-2-yl]methanesulfonamide
SMILESCCCCCN1C(=CC=C2C(N(C)S(=O)(=O)C(F)(F)F)=C(C=Cc3ccc4ccccc4[n+]3CCCCC)c3ccccc32)C=Cc2ccccc21
InChIInChI=1S/C43H45F3N3O2S/c1-4-6-14-30-48-34(24-22-32-16-8-12-20-40(32)48)26-28-38-36-18-10-11-19-37(36)39(42(38)47(3)52(50,51)43(44,45)46)29-27-35-25-23-33-17-9-13-21-41(33)49(35)31-15-7-5-2/h8-13,16-29H,4-7,14-15,30-31H2,1-3H3/q+1
InChIKeyLOSXISNWGWHTSB-UHFFFAOYSA-N
XLogP10.53
TPSA44.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.91
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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 1,1,1-trifluoro-N-methyl-N-[1-[2-(1-pentylquinolin-1-ium-2-yl)ethenyl]-3-[2-(1-pentylquinolin-2-ylidene)ethylidene]inden-2-yl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-methyl-N-[1-[2-(1-pentylquinolin-1-ium-2-yl)ethenyl]-3-[2-(1-pentylquinolin-2-ylidene)ethylidene]inden-2-yl]methanesulfonamide (CID 76810930) is 1,1,1-trifluoro-N-methyl-N-[1-[2-(1-pentylquinolin-1-ium-2-yl)ethenyl]-3-[2-(1-pentylquinolin-2-ylidene)ethylidene]inden-2-yl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-methyl-N-[1-[2-(1-pentylquinolin-1-ium-2-yl)ethenyl]-3-[2-(1-pentylquinolin-2-ylidene)ethylidene]inden-2-yl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-methyl-N-[1-[2-(1-pentylquinolin-1-ium-2-yl)ethenyl]-3-[2-(1-pentylquinolin-2-ylidene)ethylidene]inden-2-yl]methanesulfonamide is CCCCCN1C(=CC=C2C(N(C)S(=O)(=O)C(F)(F)F)=C(C=Cc3ccc4ccccc4[n+]3CCCCC)c3ccccc32)C=Cc2ccccc21.
What is the InChIKey of 1,1,1-trifluoro-N-methyl-N-[1-[2-(1-pentylquinolin-1-ium-2-yl)ethenyl]-3-[2-(1-pentylquinolin-2-ylidene)ethylidene]inden-2-yl]methanesulfonamide?
The InChIKey is LOSXISNWGWHTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45F3N3O2S/c1-4-6-14-30-48-34(24-22-32-16-8-12-20-40(32)48)26-28-38-36-18-10-11-19-37(36)39(42(38)47(3)52(50,51)43(44,45)46)29-27-35-25-23-33-17-9-13-21-41(33)49(35)31-15-7-5-2/h8-13,16-29H,4-7,14-15,30-31H2,1-3H3/q+1.
What are the key properties of 1,1,1-trifluoro-N-methyl-N-[1-[2-(1-pentylquinolin-1-ium-2-yl)ethenyl]-3-[2-(1-pentylquinolin-2-ylidene)ethylidene]inden-2-yl]methanesulfonamide?
1,1,1-trifluoro-N-methyl-N-[1-[2-(1-pentylquinolin-1-ium-2-yl)ethenyl]-3-[2-(1-pentylquinolin-2-ylidene)ethylidene]inden-2-yl]methanesulfonamide has a molecular weight of 724.91 g/mol, XLogP of 10.53, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-methyl-N-[1-[2-(1-pentylquinolin-1-ium-2-yl)ethenyl]-3-[2-(1-pentylquinolin-2-ylidene)ethylidene]inden-2-yl]methanesulfonamide is sourced from PubChem (CID 76810930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).