N-[3-[4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butyl-2H-imidazo[4,5-c]quinolin-1-ium-7-yl]propyl]methanesulfonamide

C26H35N6O2S+ — CID 177082680

IUPACN-[3-[4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butyl-2H-imidazo[4,5-c]quinolin-1-ium-7-yl]propyl]methanesulfonamide
SMILESCCCCC1N=c2c(N)nc3cc(CCCNS(C)(=O)=O)ccc3c2=[N+]1Cc1ccc(CN)cc1
InChIInChI=1S/C26H34N6O2S/c1-3-4-7-23-31-24-25(32(23)17-20-10-8-19(16-27)9-11-20)21-13-12-18(15-22(21)30-26(24)28)6-5-14-29-35(2,33)34/h8-13,15,23,28-29H,3-7,14,16-17,27H2,1-2H3/p+1
InChIKeySDHQOYNZWQOVOV-UHFFFAOYSA-O
MW495.67 g/mol
LogP1.60
Rot. Bonds11

About N-[3-[4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butyl-2H-imidazo[4,5-c]quinolin-1-ium-7-yl]propyl]methanesulfonamide

N-[3-[4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butyl-2H-imidazo[4,5-c]quinolin-1-ium-7-yl]propyl]methanesulfonamide (PubChem CID 177082680) has the molecular formula C26H35N6O2S+ and a molecular weight of 495.67 g/mol. Its IUPAC name is N-[3-[4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butyl-2H-imidazo[4,5-c]quinolin-1-ium-7-yl]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butyl-2H-imidazo[4,5-c]quinolin-1-ium-7-yl]propyl]methanesulfonamide
PubChem CID177082680
Molecular FormulaC26H35N6O2S+
Molecular Weight495.67 g/mol
Exact Mass495.25
IUPAC NameN-[3-[4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butyl-2H-imidazo[4,5-c]quinolin-1-ium-7-yl]propyl]methanesulfonamide
SMILESCCCCC1N=c2c(N)nc3cc(CCCNS(C)(=O)=O)ccc3c2=[N+]1Cc1ccc(CN)cc1
InChIInChI=1S/C26H34N6O2S/c1-3-4-7-23-31-24-25(32(23)17-20-10-8-19(16-27)9-11-20)21-13-12-18(15-22(21)30-26(24)28)6-5-14-29-35(2,33)34/h8-13,15,23,28-29H,3-7,14,16-17,27H2,1-2H3/p+1
InChIKeySDHQOYNZWQOVOV-UHFFFAOYSA-O
XLogP1.60
TPSA126.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.67
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[C-[[4-(aminomethyl)phenyl]methyl]-N-butylcarbonimidoyl]-7-[3-(methylsulfanylamino)propyl]quinoline-2,3-diamine;ethane
CID 169185508
1-[4-(aminomethyl)phenyl]-N-octylmethanesulfonamide
CID 115567343
N-[2-[1-(4-butylphenyl)ethylamino]ethyl]methanesulfonamide
CID 43208219
N-[3-[1-(4-butylphenyl)ethylamino]propyl]methanesulfonamide
CID 103776555
3-(aminomethyl)-N-[3-(methanesulfonamido)propyl]benzenesulfonamide
CID 106335796
N-[(4-butylphenyl)methyl]methanesulfonamide
CID 22246914
N-[2-(4-octyl-2-sulfanylphenoxy)ethyl]methanesulfonamide
CID 57217953
N-[2-[3-amino-4-(diethylamino)phenyl]ethyl]methanesulfonamide
CID 18432255
N-[2-(4-propylphenyl)ethyl]methanesulfonamide
CID 110787811
4-(3-aminopropyl)-N-butylbenzenesulfonamide
CID 28807103
6-butyl-2,3-dimethylquinolin-4-amine
CID 62202924
N-[3-(3-hydroxyphenyl)propyl]ethanesulfonamide
CID 110667285

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butyl-2H-imidazo[4,5-c]quinolin-1-ium-7-yl]propyl]methanesulfonamide?
The IUPAC name of N-[3-[4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butyl-2H-imidazo[4,5-c]quinolin-1-ium-7-yl]propyl]methanesulfonamide (CID 177082680) is N-[3-[4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butyl-2H-imidazo[4,5-c]quinolin-1-ium-7-yl]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butyl-2H-imidazo[4,5-c]quinolin-1-ium-7-yl]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butyl-2H-imidazo[4,5-c]quinolin-1-ium-7-yl]propyl]methanesulfonamide is CCCCC1N=c2c(N)nc3cc(CCCNS(C)(=O)=O)ccc3c2=[N+]1Cc1ccc(CN)cc1.
What is the InChIKey of N-[3-[4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butyl-2H-imidazo[4,5-c]quinolin-1-ium-7-yl]propyl]methanesulfonamide?
The InChIKey is SDHQOYNZWQOVOV-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H34N6O2S/c1-3-4-7-23-31-24-25(32(23)17-20-10-8-19(16-27)9-11-20)21-13-12-18(15-22(21)30-26(24)28)6-5-14-29-35(2,33)34/h8-13,15,23,28-29H,3-7,14,16-17,27H2,1-2H3/p+1.
What are the key properties of N-[3-[4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butyl-2H-imidazo[4,5-c]quinolin-1-ium-7-yl]propyl]methanesulfonamide?
N-[3-[4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butyl-2H-imidazo[4,5-c]quinolin-1-ium-7-yl]propyl]methanesulfonamide has a molecular weight of 495.67 g/mol, XLogP of 1.60, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-amino-1-[[4-(aminomethyl)phenyl]methyl]-2-butyl-2H-imidazo[4,5-c]quinolin-1-ium-7-yl]propyl]methanesulfonamide is sourced from PubChem (CID 177082680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).