10-[(1-ethyltriazol-4-yl)methyl]-N-[11-(methylamino)-4,11-dioxoundecyl]-N-(4-methylphenyl)sulfonylacridin-10-ium-9-carboxamide

C38H45N6O5S+ — CID 157402706

IUPAC10-[(1-ethyltriazol-4-yl)methyl]-N-[11-(methylamino)-4,11-dioxoundecyl]-N-(4-methylphenyl)sulfonylacridin-10-ium-9-carboxamide
SMILESCCn1cc(C[n+]2c3ccccc3c(C(=O)N(CCCC(=O)CCCCCCC(=O)NC)S(=O)(=O)c3ccc(C)cc3)c3ccccc32)nn1
InChIInChI=1S/C38H44N6O5S/c1-4-42-26-29(40-41-42)27-43-34-18-11-9-16-32(34)37(33-17-10-12-19-35(33)43)38(47)44(50(48,49)31-23-21-28(2)22-24-31)25-13-15-30(45)14-7-5-6-8-20-36(46)39-3/h9-12,16-19,21-24,26H,4-8,13-15,20,25,27H2,1-3H3/p+1
InChIKeyUBRFJTBCQUAWMP-UHFFFAOYSA-O
MW697.88 g/mol
LogP5.52
Rot. Bonds17

About 10-[(1-ethyltriazol-4-yl)methyl]-N-[11-(methylamino)-4,11-dioxoundecyl]-N-(4-methylphenyl)sulfonylacridin-10-ium-9-carboxamide

10-[(1-ethyltriazol-4-yl)methyl]-N-[11-(methylamino)-4,11-dioxoundecyl]-N-(4-methylphenyl)sulfonylacridin-10-ium-9-carboxamide (PubChem CID 157402706) has the molecular formula C38H45N6O5S+ and a molecular weight of 697.88 g/mol. Its IUPAC name is 10-[(1-ethyltriazol-4-yl)methyl]-N-[11-(methylamino)-4,11-dioxoundecyl]-N-(4-methylphenyl)sulfonylacridin-10-ium-9-carboxamide.

Molecular Properties

Compound Name10-[(1-ethyltriazol-4-yl)methyl]-N-[11-(methylamino)-4,11-dioxoundecyl]-N-(4-methylphenyl)sulfonylacridin-10-ium-9-carboxamide
PubChem CID157402706
Molecular FormulaC38H45N6O5S+
Molecular Weight697.88 g/mol
Exact Mass697.32
IUPAC Name10-[(1-ethyltriazol-4-yl)methyl]-N-[11-(methylamino)-4,11-dioxoundecyl]-N-(4-methylphenyl)sulfonylacridin-10-ium-9-carboxamide
SMILESCCn1cc(C[n+]2c3ccccc3c(C(=O)N(CCCC(=O)CCCCCCC(=O)NC)S(=O)(=O)c3ccc(C)cc3)c3ccccc32)nn1
InChIInChI=1S/C38H44N6O5S/c1-4-42-26-29(40-41-42)27-43-34-18-11-9-16-32(34)37(33-17-10-12-19-35(33)43)38(47)44(50(48,49)31-23-21-28(2)22-24-31)25-13-15-30(45)14-7-5-6-8-20-36(46)39-3/h9-12,16-19,21-24,26H,4-8,13-15,20,25,27H2,1-3H3/p+1
InChIKeyUBRFJTBCQUAWMP-UHFFFAOYSA-O
XLogP5.52
TPSA135.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.88
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[(4-methylphenyl)sulfonyl-(10-propylacridin-10-ium-9-carbonyl)amino]butanoic acid
CID 122589476
3-[9-[[4-(5-carboxypentylamino)-4-oxobutyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate
CID 122589460
N-(4-methylphenyl)sulfonyl-N-[4-oxo-4-[[6-oxo-6-(propan-2-ylamino)hexyl]amino]butyl]-10-prop-2-ynylacridin-10-ium-9-carboxamide
CID 145224994
N-butyl-N-(4-methylphenyl)sulfonylacridine-9-carboxamide
CID 22908451
3-[9-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonic acid
CID 91362045
4-[acridine-9-carbonyl-(4-methylphenyl)sulfonylamino]butanoic acid
CID 122589480
4-[[10-[4-[methyl-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]butyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid
CID 167703419
4-[[10-[4-[(4-aminocyclohexyl)amino]butyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid
CID 167597512
2-[(10-methylacridin-10-ium-9-carbonyl)-(4-methylphenyl)sulfonylamino]acetic acid
CID 22013521
3-[9-[3-carboxypropyl-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate;3-[9-[(4-methylphenyl)sulfonyl-[4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)butyl]carbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate;3-[9-[(4-methylphenyl)sulfonyl-(4-oxopentyl)carbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate;(2,3,4,5,6-pentafluorophenyl) acetate
CID 157240184
3-[9-[[4-[[1-carboxy-2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]ethyl]amino]-4-oxobutyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate
CID 170458091
3-[9-[(4-methylphenyl)sulfonyl-[4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)butyl]carbamoyl]acridin-10-ium-10-yl]propane-1-sulfonic acid;3-[9-[(4-methylphenyl)sulfonyl-(4-oxopentyl)carbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate;4-[(4-methylphenyl)sulfonyl-[10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]amino]butanoic acid;(2,3,4,5,6-pentafluorophenyl) acetate
CID 157240185

Frequently Asked Questions

What is the IUPAC name of 10-[(1-ethyltriazol-4-yl)methyl]-N-[11-(methylamino)-4,11-dioxoundecyl]-N-(4-methylphenyl)sulfonylacridin-10-ium-9-carboxamide?
The IUPAC name of 10-[(1-ethyltriazol-4-yl)methyl]-N-[11-(methylamino)-4,11-dioxoundecyl]-N-(4-methylphenyl)sulfonylacridin-10-ium-9-carboxamide (CID 157402706) is 10-[(1-ethyltriazol-4-yl)methyl]-N-[11-(methylamino)-4,11-dioxoundecyl]-N-(4-methylphenyl)sulfonylacridin-10-ium-9-carboxamide.
What is the SMILES notation for 10-[(1-ethyltriazol-4-yl)methyl]-N-[11-(methylamino)-4,11-dioxoundecyl]-N-(4-methylphenyl)sulfonylacridin-10-ium-9-carboxamide?
The canonical SMILES for 10-[(1-ethyltriazol-4-yl)methyl]-N-[11-(methylamino)-4,11-dioxoundecyl]-N-(4-methylphenyl)sulfonylacridin-10-ium-9-carboxamide is CCn1cc(C[n+]2c3ccccc3c(C(=O)N(CCCC(=O)CCCCCCC(=O)NC)S(=O)(=O)c3ccc(C)cc3)c3ccccc32)nn1.
What is the InChIKey of 10-[(1-ethyltriazol-4-yl)methyl]-N-[11-(methylamino)-4,11-dioxoundecyl]-N-(4-methylphenyl)sulfonylacridin-10-ium-9-carboxamide?
The InChIKey is UBRFJTBCQUAWMP-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H44N6O5S/c1-4-42-26-29(40-41-42)27-43-34-18-11-9-16-32(34)37(33-17-10-12-19-35(33)43)38(47)44(50(48,49)31-23-21-28(2)22-24-31)25-13-15-30(45)14-7-5-6-8-20-36(46)39-3/h9-12,16-19,21-24,26H,4-8,13-15,20,25,27H2,1-3H3/p+1.
What are the key properties of 10-[(1-ethyltriazol-4-yl)methyl]-N-[11-(methylamino)-4,11-dioxoundecyl]-N-(4-methylphenyl)sulfonylacridin-10-ium-9-carboxamide?
10-[(1-ethyltriazol-4-yl)methyl]-N-[11-(methylamino)-4,11-dioxoundecyl]-N-(4-methylphenyl)sulfonylacridin-10-ium-9-carboxamide has a molecular weight of 697.88 g/mol, XLogP of 5.52, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(1-ethyltriazol-4-yl)methyl]-N-[11-(methylamino)-4,11-dioxoundecyl]-N-(4-methylphenyl)sulfonylacridin-10-ium-9-carboxamide is sourced from PubChem (CID 157402706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).