[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]sulfanyl-2-methylphenyl]-methoxyazanium

C26H35N6OS+ — CID 142033082

IUPAC[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]sulfanyl-2-methylphenyl]-methoxyazanium
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCCNSc1ccc(C)c([NH2+]OC)c1
InChIInChI=1S/C26H34N6OS/c1-4-5-12-23-30-24-25(20-10-6-7-11-21(20)29-26(24)27)32(23)16-9-8-15-28-34-19-14-13-18(2)22(17-19)31-33-3/h6-7,10-11,13-14,17,28,31H,4-5,8-9,12,15-16H2,1-3H3,(H2,27,29)/p+1
InChIKeyNEMMOWAJSLFSGC-UHFFFAOYSA-O
MW479.67 g/mol
LogP4.65
Rot. Bonds12

About [5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]sulfanyl-2-methylphenyl]-methoxyazanium

[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]sulfanyl-2-methylphenyl]-methoxyazanium (PubChem CID 142033082) has the molecular formula C26H35N6OS+ and a molecular weight of 479.67 g/mol. Its IUPAC name is [5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]sulfanyl-2-methylphenyl]-methoxyazanium.

Molecular Properties

Compound Name[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]sulfanyl-2-methylphenyl]-methoxyazanium
PubChem CID142033082
Molecular FormulaC26H35N6OS+
Molecular Weight479.67 g/mol
Exact Mass479.26
IUPAC Name[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]sulfanyl-2-methylphenyl]-methoxyazanium
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCCNSc1ccc(C)c([NH2+]OC)c1
InChIInChI=1S/C26H34N6OS/c1-4-5-12-23-30-24-25(20-10-6-7-11-21(20)29-26(24)27)32(23)16-9-8-15-28-34-19-14-13-18(2)22(17-19)31-33-3/h6-7,10-11,13-14,17,28,31H,4-5,8-9,12,15-16H2,1-3H3,(H2,27,29)/p+1
InChIKeyNEMMOWAJSLFSGC-UHFFFAOYSA-O
XLogP4.65
TPSA94.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.67
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-butyl-1-[4-[(2,3,4,5,6-pentamethylphenyl)sulfanylamino]butyl]imidazo[4,5-c]quinolin-4-amine
CID 142033105
2-butyl-1-hexylimidazo[4,5-c]quinolin-4-amine
CID 157447950
2-butyl-1-[4-(quinolin-8-ylsulfanylamino)butyl]imidazo[4,5-c]quinolin-4-amine
CID 142033092
[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]methanol
CID 138457331
1-[4-[(2,6-dichlorophenyl)sulfanylamino]butyl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-4-amine
CID 142033055
4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-4-oxobutanoic acid
CID 135137543
N-[4-(4-amino-2-propylimidazo[4,5-c]quinolin-1-yl)butyl]-1-methoxymethanesulfonamide
CID 91001458
2-butyl-1-[4-(ethylaminooxy)butyl]imidazo[4,5-c]quinolin-4-amine;ethane
CID 143008375
N-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl]benzamide
CID 23512725
2-butyl-1-(4-tert-butylsulfanylbutyl)imidazo[4,5-c]quinolin-4-amine
CID 10287302
3-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]benzenesulfonamide;hydrochloride
CID 22491707
1-[4-[(2-chloro-4-fluorophenyl)sulfanylamino]butyl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-4-amine
CID 142033110

Frequently Asked Questions

What is the IUPAC name of [5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]sulfanyl-2-methylphenyl]-methoxyazanium?
The IUPAC name of [5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]sulfanyl-2-methylphenyl]-methoxyazanium (CID 142033082) is [5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]sulfanyl-2-methylphenyl]-methoxyazanium.
What is the SMILES notation for [5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]sulfanyl-2-methylphenyl]-methoxyazanium?
The canonical SMILES for [5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]sulfanyl-2-methylphenyl]-methoxyazanium is CCCCc1nc2c(N)nc3ccccc3c2n1CCCCNSc1ccc(C)c([NH2+]OC)c1.
What is the InChIKey of [5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]sulfanyl-2-methylphenyl]-methoxyazanium?
The InChIKey is NEMMOWAJSLFSGC-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H34N6OS/c1-4-5-12-23-30-24-25(20-10-6-7-11-21(20)29-26(24)27)32(23)16-9-8-15-28-34-19-14-13-18(2)22(17-19)31-33-3/h6-7,10-11,13-14,17,28,31H,4-5,8-9,12,15-16H2,1-3H3,(H2,27,29)/p+1.
What are the key properties of [5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]sulfanyl-2-methylphenyl]-methoxyazanium?
[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]sulfanyl-2-methylphenyl]-methoxyazanium has a molecular weight of 479.67 g/mol, XLogP of 4.65, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]sulfanyl-2-methylphenyl]-methoxyazanium is sourced from PubChem (CID 142033082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).