2-amino-5,6-bis[[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]phenyl]imino]pyridin-3-one

C31H38N10O+2 — CID 123154265

IUPAC2-amino-5,6-bis[[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]phenyl]imino]pyridin-3-one
SMILESC[n+]1ccn(CCCNc2ccc(/N=C3\N=C(N)C(=O)C\C3=N/c3ccc(NCCCn4cc[n+](C)c4)cc3)cc2)c1
InChIInChI=1S/C31H37N10O/c1-38-17-19-40(22-38)15-3-13-33-24-5-9-26(10-6-24)35-28-21-29(42)30(32)37-31(28)36-27-11-7-25(8-12-27)34-14-4-16-41-20-18-39(2)23-41/h5-12,17-20,22-23H,3-4,13-16,21H2,1-2H3,(H3-,32,33,34,35,36,37,42)/q+1/p+1
InChIKeyYRWWAPRMPACROH-UHFFFAOYSA-O
MW566.71 g/mol
LogP3.08
Rot. Bonds12

About 2-amino-5,6-bis[[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]phenyl]imino]pyridin-3-one

2-amino-5,6-bis[[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]phenyl]imino]pyridin-3-one (PubChem CID 123154265) has the molecular formula C31H38N10O+2 and a molecular weight of 566.71 g/mol. Its IUPAC name is 2-amino-5,6-bis[[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]phenyl]imino]pyridin-3-one.

Molecular Properties

Compound Name2-amino-5,6-bis[[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]phenyl]imino]pyridin-3-one
PubChem CID123154265
Molecular FormulaC31H38N10O+2
Molecular Weight566.71 g/mol
Exact Mass566.32
IUPAC Name2-amino-5,6-bis[[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]phenyl]imino]pyridin-3-one
SMILESC[n+]1ccn(CCCNc2ccc(/N=C3\N=C(N)C(=O)C\C3=N/c3ccc(NCCCn4cc[n+](C)c4)cc3)cc2)c1
InChIInChI=1S/C31H37N10O/c1-38-17-19-40(22-38)15-3-13-33-24-5-9-26(10-6-24)35-28-21-29(42)30(32)37-31(28)36-27-11-7-25(8-12-27)34-14-4-16-41-20-18-39(2)23-41/h5-12,17-20,22-23H,3-4,13-16,21H2,1-2H3,(H3-,32,33,34,35,36,37,42)/q+1/p+1
InChIKeyYRWWAPRMPACROH-UHFFFAOYSA-O
XLogP3.08
TPSA121.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.71
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5,6-bis[[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]phenyl]imino]pyridin-3-one?
The IUPAC name of 2-amino-5,6-bis[[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]phenyl]imino]pyridin-3-one (CID 123154265) is 2-amino-5,6-bis[[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]phenyl]imino]pyridin-3-one.
What is the SMILES notation for 2-amino-5,6-bis[[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]phenyl]imino]pyridin-3-one?
The canonical SMILES for 2-amino-5,6-bis[[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]phenyl]imino]pyridin-3-one is C[n+]1ccn(CCCNc2ccc(/N=C3\N=C(N)C(=O)C\C3=N/c3ccc(NCCCn4cc[n+](C)c4)cc3)cc2)c1.
What is the InChIKey of 2-amino-5,6-bis[[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]phenyl]imino]pyridin-3-one?
The InChIKey is YRWWAPRMPACROH-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H37N10O/c1-38-17-19-40(22-38)15-3-13-33-24-5-9-26(10-6-24)35-28-21-29(42)30(32)37-31(28)36-27-11-7-25(8-12-27)34-14-4-16-41-20-18-39(2)23-41/h5-12,17-20,22-23H,3-4,13-16,21H2,1-2H3,(H3-,32,33,34,35,36,37,42)/q+1/p+1.
What are the key properties of 2-amino-5,6-bis[[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]phenyl]imino]pyridin-3-one?
2-amino-5,6-bis[[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]phenyl]imino]pyridin-3-one has a molecular weight of 566.71 g/mol, XLogP of 3.08, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5,6-bis[[4-[3-(3-methylimidazol-3-ium-1-yl)propylamino]phenyl]imino]pyridin-3-one is sourced from PubChem (CID 123154265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).