(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)-phenylmethanone

C21H18N3O+ — CID 24841133

IUPAC(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)-phenylmethanone
SMILESC[n+]1c(C(=O)c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21
InChIInChI=1S/C21H17N3O/c1-24-19-12-15(23)8-10-17(19)16-9-7-14(22)11-18(16)20(24)21(25)13-5-3-2-4-6-13/h2-12,23H,1H3,(H2,22,25)/p+1
InChIKeyAMQJVTZSVNYSKT-UHFFFAOYSA-O
MW328.40 g/mol
LogP3.21
Rot. Bonds2

About (3,8-diamino-5-methylphenanthridin-5-ium-6-yl)-phenylmethanone

(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)-phenylmethanone (PubChem CID 24841133) has the molecular formula C21H18N3O+ and a molecular weight of 328.40 g/mol. Its IUPAC name is (3,8-diamino-5-methylphenanthridin-5-ium-6-yl)-phenylmethanone.

Molecular Properties

Compound Name(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)-phenylmethanone
PubChem CID24841133
Molecular FormulaC21H18N3O+
Molecular Weight328.40 g/mol
Exact Mass328.14
IUPAC Name(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)-phenylmethanone
SMILESC[n+]1c(C(=O)c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21
InChIInChI=1S/C21H17N3O/c1-24-19-12-15(23)8-10-17(19)16-9-7-14(22)11-18(16)20(24)21(25)13-5-3-2-4-6-13/h2-12,23H,1H3,(H2,22,25)/p+1
InChIKeyAMQJVTZSVNYSKT-UHFFFAOYSA-O
XLogP3.21
TPSA72.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,8-diamino-5-methylphenanthridin-5-ium-6-yl)-phenylmethanone?
The IUPAC name of (3,8-diamino-5-methylphenanthridin-5-ium-6-yl)-phenylmethanone (CID 24841133) is (3,8-diamino-5-methylphenanthridin-5-ium-6-yl)-phenylmethanone.
What is the SMILES notation for (3,8-diamino-5-methylphenanthridin-5-ium-6-yl)-phenylmethanone?
The canonical SMILES for (3,8-diamino-5-methylphenanthridin-5-ium-6-yl)-phenylmethanone is C[n+]1c(C(=O)c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.
What is the InChIKey of (3,8-diamino-5-methylphenanthridin-5-ium-6-yl)-phenylmethanone?
The InChIKey is AMQJVTZSVNYSKT-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H17N3O/c1-24-19-12-15(23)8-10-17(19)16-9-7-14(22)11-18(16)20(24)21(25)13-5-3-2-4-6-13/h2-12,23H,1H3,(H2,22,25)/p+1.
What are the key properties of (3,8-diamino-5-methylphenanthridin-5-ium-6-yl)-phenylmethanone?
(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)-phenylmethanone has a molecular weight of 328.40 g/mol, XLogP of 3.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,8-diamino-5-methylphenanthridin-5-ium-6-yl)-phenylmethanone is sourced from PubChem (CID 24841133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).