4-[C-[[4-(aminomethyl)phenyl]methyl]-N-butylcarbonimidoyl]-7-[3-(methylsulfanylamino)propyl]quinoline-2,3-diamine;ethane

C28H42N6S — CID 169185508

IUPAC4-[C-[[4-(aminomethyl)phenyl]methyl]-N-butylcarbonimidoyl]-7-[3-(methylsulfanylamino)propyl]quinoline-2,3-diamine;ethane
SMILESCC.CCCC/N=C(\Cc1ccc(CN)cc1)c1c(N)c(N)nc2cc(CCCNSC)ccc12
InChIInChI=1S/C26H36N6S.C2H6/c1-3-4-13-30-23(16-19-7-9-20(17-27)10-8-19)24-21-12-11-18(6-5-14-31-33-2)15-22(21)32-26(29)25(24)28;1-2/h7-12,15,31H,3-6,13-14,16-17,27-28H2,1-2H3,(H2,29,32);1-2H3/b30-23+;
InChIKeyXHVKJDKDELRCNP-LMRTZVMQSA-N
MW494.75 g/mol
LogP5.52
Rot. Bonds12

About 4-[C-[[4-(aminomethyl)phenyl]methyl]-N-butylcarbonimidoyl]-7-[3-(methylsulfanylamino)propyl]quinoline-2,3-diamine;ethane

4-[C-[[4-(aminomethyl)phenyl]methyl]-N-butylcarbonimidoyl]-7-[3-(methylsulfanylamino)propyl]quinoline-2,3-diamine;ethane (PubChem CID 169185508) has the molecular formula C28H42N6S and a molecular weight of 494.75 g/mol. Its IUPAC name is 4-[C-[[4-(aminomethyl)phenyl]methyl]-N-butylcarbonimidoyl]-7-[3-(methylsulfanylamino)propyl]quinoline-2,3-diamine;ethane.

Molecular Properties

Compound Name4-[C-[[4-(aminomethyl)phenyl]methyl]-N-butylcarbonimidoyl]-7-[3-(methylsulfanylamino)propyl]quinoline-2,3-diamine;ethane
PubChem CID169185508
Molecular FormulaC28H42N6S
Molecular Weight494.75 g/mol
Exact Mass494.32
IUPAC Name4-[C-[[4-(aminomethyl)phenyl]methyl]-N-butylcarbonimidoyl]-7-[3-(methylsulfanylamino)propyl]quinoline-2,3-diamine;ethane
SMILESCC.CCCC/N=C(\Cc1ccc(CN)cc1)c1c(N)c(N)nc2cc(CCCNSC)ccc12
InChIInChI=1S/C26H36N6S.C2H6/c1-3-4-13-30-23(16-19-7-9-20(17-27)10-8-19)24-21-12-11-18(6-5-14-31-33-2)15-22(21)32-26(29)25(24)28;1-2/h7-12,15,31H,3-6,13-14,16-17,27-28H2,1-2H3,(H2,29,32);1-2H3/b30-23+;
InChIKeyXHVKJDKDELRCNP-LMRTZVMQSA-N
XLogP5.52
TPSA115.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.75
LogP ≤ 55.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
7-N-[[4-(aminomethyl)phenyl]methyl]-1-benzyl-2-butylimidazo[4,5-c]quinoline-4,7-diamine;ethane
CID 169185513
4-[[4-(aminomethyl)phenyl]methyl]-3-pentylquinolin-2-amine;dihydrochloride
CID 126622257
7-[(4-aminophenyl)methyl]-2-butyl-3H-imidazo[4,5-c]quinolin-4-amine
CID 164926397
6-butyl-2-ethyl-3-methylquinolin-4-amine
CID 55221457
6-butyl-2,3-dimethylquinolin-4-amine
CID 62202924
S-methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanethioate
CID 164973843
7-(7,7-dimethyloctyl)-2-(ethylaminomethyl)-1H-pyrrolo[3,2-c]quinolin-4-amine
CID 158027544
4-methyl-7-[3-(4-methylpiperazin-1-yl)propyl]-3-(octan-4-ylideneamino)quinolin-2-amine
CID 177002721
3-(2-ethoxyethylideneamino)-4-N-methyl-7-[3-(methylsulfanylamino)propoxy]quinoline-2,4-diamine
CID 143197845
2-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111023163
6-butyl-3-ethyl-2-methylquinolin-4-amine
CID 55195960

Frequently Asked Questions

What is the IUPAC name of 4-[C-[[4-(aminomethyl)phenyl]methyl]-N-butylcarbonimidoyl]-7-[3-(methylsulfanylamino)propyl]quinoline-2,3-diamine;ethane?
The IUPAC name of 4-[C-[[4-(aminomethyl)phenyl]methyl]-N-butylcarbonimidoyl]-7-[3-(methylsulfanylamino)propyl]quinoline-2,3-diamine;ethane (CID 169185508) is 4-[C-[[4-(aminomethyl)phenyl]methyl]-N-butylcarbonimidoyl]-7-[3-(methylsulfanylamino)propyl]quinoline-2,3-diamine;ethane.
What is the SMILES notation for 4-[C-[[4-(aminomethyl)phenyl]methyl]-N-butylcarbonimidoyl]-7-[3-(methylsulfanylamino)propyl]quinoline-2,3-diamine;ethane?
The canonical SMILES for 4-[C-[[4-(aminomethyl)phenyl]methyl]-N-butylcarbonimidoyl]-7-[3-(methylsulfanylamino)propyl]quinoline-2,3-diamine;ethane is CC.CCCC/N=C(\Cc1ccc(CN)cc1)c1c(N)c(N)nc2cc(CCCNSC)ccc12.
What is the InChIKey of 4-[C-[[4-(aminomethyl)phenyl]methyl]-N-butylcarbonimidoyl]-7-[3-(methylsulfanylamino)propyl]quinoline-2,3-diamine;ethane?
The InChIKey is XHVKJDKDELRCNP-LMRTZVMQSA-N. The full InChI is InChI=1S/C26H36N6S.C2H6/c1-3-4-13-30-23(16-19-7-9-20(17-27)10-8-19)24-21-12-11-18(6-5-14-31-33-2)15-22(21)32-26(29)25(24)28;1-2/h7-12,15,31H,3-6,13-14,16-17,27-28H2,1-2H3,(H2,29,32);1-2H3/b30-23+;.
What are the key properties of 4-[C-[[4-(aminomethyl)phenyl]methyl]-N-butylcarbonimidoyl]-7-[3-(methylsulfanylamino)propyl]quinoline-2,3-diamine;ethane?
4-[C-[[4-(aminomethyl)phenyl]methyl]-N-butylcarbonimidoyl]-7-[3-(methylsulfanylamino)propyl]quinoline-2,3-diamine;ethane has a molecular weight of 494.75 g/mol, XLogP of 5.52, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[C-[[4-(aminomethyl)phenyl]methyl]-N-butylcarbonimidoyl]-7-[3-(methylsulfanylamino)propyl]quinoline-2,3-diamine;ethane is sourced from PubChem (CID 169185508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).