1-[(E)-10-(4-amino-2-methylquinolin-1-ium-1-yl)dec-5-enyl]-2-methylquinolin-1-ium-4-amine

C30H38N4+2 — CID 10532808

IUPAC1-[(E)-10-(4-amino-2-methylquinolin-1-ium-1-yl)dec-5-enyl]-2-methylquinolin-1-ium-4-amine
SMILESCc1cc(N)c2ccccc2[n+]1CCCC/C=C/CCCC[n+]1c(C)cc(N)c2ccccc21
InChIInChI=1S/C30H36N4/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34/h3-4,9-12,15-18,21-22,31-32H,5-8,13-14,19-20H2,1-2H3/p+2/b4-3+
InChIKeyRKWNHKFKFWVLOP-ONEGZZNKSA-P
MW454.66 g/mol
LogP5.95
Rot. Bonds10

About 1-[(E)-10-(4-amino-2-methylquinolin-1-ium-1-yl)dec-5-enyl]-2-methylquinolin-1-ium-4-amine

1-[(E)-10-(4-amino-2-methylquinolin-1-ium-1-yl)dec-5-enyl]-2-methylquinolin-1-ium-4-amine (PubChem CID 10532808) has the molecular formula C30H38N4+2 and a molecular weight of 454.66 g/mol. Its IUPAC name is 1-[(E)-10-(4-amino-2-methylquinolin-1-ium-1-yl)dec-5-enyl]-2-methylquinolin-1-ium-4-amine.

Molecular Properties

Compound Name1-[(E)-10-(4-amino-2-methylquinolin-1-ium-1-yl)dec-5-enyl]-2-methylquinolin-1-ium-4-amine
PubChem CID10532808
Molecular FormulaC30H38N4+2
Molecular Weight454.66 g/mol
Exact Mass454.31
IUPAC Name1-[(E)-10-(4-amino-2-methylquinolin-1-ium-1-yl)dec-5-enyl]-2-methylquinolin-1-ium-4-amine
SMILESCc1cc(N)c2ccccc2[n+]1CCCC/C=C/CCCC[n+]1c(C)cc(N)c2ccccc21
InChIInChI=1S/C30H36N4/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34/h3-4,9-12,15-18,21-22,31-32H,5-8,13-14,19-20H2,1-2H3/p+2/b4-3+
InChIKeyRKWNHKFKFWVLOP-ONEGZZNKSA-P
XLogP5.95
TPSA59.80 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.66
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(E)-10-(4-amino-2-methylquinolin-1-ium-1-yl)dec-5-enyl]-2-methylquinolin-1-ium-4-amine?
The IUPAC name of 1-[(E)-10-(4-amino-2-methylquinolin-1-ium-1-yl)dec-5-enyl]-2-methylquinolin-1-ium-4-amine (CID 10532808) is 1-[(E)-10-(4-amino-2-methylquinolin-1-ium-1-yl)dec-5-enyl]-2-methylquinolin-1-ium-4-amine.
What is the SMILES notation for 1-[(E)-10-(4-amino-2-methylquinolin-1-ium-1-yl)dec-5-enyl]-2-methylquinolin-1-ium-4-amine?
The canonical SMILES for 1-[(E)-10-(4-amino-2-methylquinolin-1-ium-1-yl)dec-5-enyl]-2-methylquinolin-1-ium-4-amine is Cc1cc(N)c2ccccc2[n+]1CCCC/C=C/CCCC[n+]1c(C)cc(N)c2ccccc21.
What is the InChIKey of 1-[(E)-10-(4-amino-2-methylquinolin-1-ium-1-yl)dec-5-enyl]-2-methylquinolin-1-ium-4-amine?
The InChIKey is RKWNHKFKFWVLOP-ONEGZZNKSA-P. The full InChI is InChI=1S/C30H36N4/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34/h3-4,9-12,15-18,21-22,31-32H,5-8,13-14,19-20H2,1-2H3/p+2/b4-3+.
What are the key properties of 1-[(E)-10-(4-amino-2-methylquinolin-1-ium-1-yl)dec-5-enyl]-2-methylquinolin-1-ium-4-amine?
1-[(E)-10-(4-amino-2-methylquinolin-1-ium-1-yl)dec-5-enyl]-2-methylquinolin-1-ium-4-amine has a molecular weight of 454.66 g/mol, XLogP of 5.95, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-10-(4-amino-2-methylquinolin-1-ium-1-yl)dec-5-enyl]-2-methylquinolin-1-ium-4-amine is sourced from PubChem (CID 10532808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).