3-[10-[3-[2-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethylamino]-3-oxopropyl]phenazin-5-yl]propanoic acid diperchlorate

C31H33Cl2N5O11 — CID 162198542

IUPAC3-[10-[3-[2-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethylamino]-3-oxopropyl]phenazin-5-yl]propanoic acid diperchlorate
SMILESC[n+]1ccc(-c2cc[n+](CCNC(=O)CCN3c4ccccc4N(CCC(=O)O)c4ccccc43)cc2)cc1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C31H31N5O3.2ClHO4/c1-33-17-10-24(11-18-33)25-12-19-34(20-13-25)23-16-32-30(37)14-21-35-26-6-2-4-8-28(26)36(22-15-31(38)39)29-9-5-3-7-27(29)35;2*2-1(3,4)5/h2-13,17-20H,14-16,21-23H2,1H3;2*(H,2,3,4,5)
InChIKeyZRGRUYPMHKNYFB-UHFFFAOYSA-N
MW722.54 g/mol
LogP-5.78
Rot. Bonds10

About 3-[10-[3-[2-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethylamino]-3-oxopropyl]phenazin-5-yl]propanoic acid diperchlorate

3-[10-[3-[2-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethylamino]-3-oxopropyl]phenazin-5-yl]propanoic acid diperchlorate (PubChem CID 162198542) has the molecular formula C31H33Cl2N5O11 and a molecular weight of 722.54 g/mol. Its IUPAC name is 3-[10-[3-[2-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethylamino]-3-oxopropyl]phenazin-5-yl]propanoic acid diperchlorate.

Molecular Properties

Compound Name3-[10-[3-[2-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethylamino]-3-oxopropyl]phenazin-5-yl]propanoic acid diperchlorate
PubChem CID162198542
Molecular FormulaC31H33Cl2N5O11
Molecular Weight722.54 g/mol
Exact Mass721.16
IUPAC Name3-[10-[3-[2-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethylamino]-3-oxopropyl]phenazin-5-yl]propanoic acid diperchlorate
SMILESC[n+]1ccc(-c2cc[n+](CCNC(=O)CCN3c4ccccc4N(CCC(=O)O)c4ccccc43)cc2)cc1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C31H31N5O3.2ClHO4/c1-33-17-10-24(11-18-33)25-12-19-34(20-13-25)23-16-32-30(37)14-21-35-26-6-2-4-8-28(26)36(22-15-31(38)39)29-9-5-3-7-27(29)35;2*2-1(3,4)5/h2-13,17-20H,14-16,21-23H2,1H3;2*(H,2,3,4,5)
InChIKeyZRGRUYPMHKNYFB-UHFFFAOYSA-N
XLogP-5.78
TPSA265.12 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.54
LogP ≤ 5-5.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[10-[3-[2-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethylamino]-3-oxopropyl]phenazin-5-yl]propanoic acid diperchlorate with MolForge

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Related Compounds

5-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-10-phenylphenazine
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Frequently Asked Questions

What is the IUPAC name of 3-[10-[3-[2-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethylamino]-3-oxopropyl]phenazin-5-yl]propanoic acid diperchlorate?
The IUPAC name of 3-[10-[3-[2-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethylamino]-3-oxopropyl]phenazin-5-yl]propanoic acid diperchlorate (CID 162198542) is 3-[10-[3-[2-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethylamino]-3-oxopropyl]phenazin-5-yl]propanoic acid diperchlorate.
What is the SMILES notation for 3-[10-[3-[2-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethylamino]-3-oxopropyl]phenazin-5-yl]propanoic acid diperchlorate?
The canonical SMILES for 3-[10-[3-[2-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethylamino]-3-oxopropyl]phenazin-5-yl]propanoic acid diperchlorate is C[n+]1ccc(-c2cc[n+](CCNC(=O)CCN3c4ccccc4N(CCC(=O)O)c4ccccc43)cc2)cc1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 3-[10-[3-[2-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethylamino]-3-oxopropyl]phenazin-5-yl]propanoic acid diperchlorate?
The InChIKey is ZRGRUYPMHKNYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O3.2ClHO4/c1-33-17-10-24(11-18-33)25-12-19-34(20-13-25)23-16-32-30(37)14-21-35-26-6-2-4-8-28(26)36(22-15-31(38)39)29-9-5-3-7-27(29)35;2*2-1(3,4)5/h2-13,17-20H,14-16,21-23H2,1H3;2*(H,2,3,4,5).
What are the key properties of 3-[10-[3-[2-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethylamino]-3-oxopropyl]phenazin-5-yl]propanoic acid diperchlorate?
3-[10-[3-[2-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethylamino]-3-oxopropyl]phenazin-5-yl]propanoic acid diperchlorate has a molecular weight of 722.54 g/mol, XLogP of -5.78, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-[3-[2-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethylamino]-3-oxopropyl]phenazin-5-yl]propanoic acid diperchlorate is sourced from PubChem (CID 162198542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).