N-[3-acetamido-6-(4-aminophenyl)-5-methylphenanthridin-5-ium-8-yl]acetamide chloride

C24H23ClN4O2 — CID 24841101

IUPACN-[3-acetamido-6-(4-aminophenyl)-5-methylphenanthridin-5-ium-8-yl]acetamide chloride
SMILESCC(=O)Nc1ccc2c(c1)c(-c1ccc(N)cc1)[n+](C)c1cc(NC(C)=O)ccc21.[Cl-]
InChIInChI=1S/C24H22N4O2.ClH/c1-14(29)26-18-8-10-20-21-11-9-19(27-15(2)30)13-23(21)28(3)24(22(20)12-18)16-4-6-17(25)7-5-16;/h4-13H,1-3H3,(H3,25,26,27,29,30);1H
InChIKeyIGHLNEOVIXXYKJ-UHFFFAOYSA-N
MW434.93 g/mol
LogP0.99
Rot. Bonds3

About N-[3-acetamido-6-(4-aminophenyl)-5-methylphenanthridin-5-ium-8-yl]acetamide chloride

N-[3-acetamido-6-(4-aminophenyl)-5-methylphenanthridin-5-ium-8-yl]acetamide chloride (PubChem CID 24841101) has the molecular formula C24H23ClN4O2 and a molecular weight of 434.93 g/mol. Its IUPAC name is N-[3-acetamido-6-(4-aminophenyl)-5-methylphenanthridin-5-ium-8-yl]acetamide chloride.

Molecular Properties

Compound NameN-[3-acetamido-6-(4-aminophenyl)-5-methylphenanthridin-5-ium-8-yl]acetamide chloride
PubChem CID24841101
Molecular FormulaC24H23ClN4O2
Molecular Weight434.93 g/mol
Exact Mass434.15
IUPAC NameN-[3-acetamido-6-(4-aminophenyl)-5-methylphenanthridin-5-ium-8-yl]acetamide chloride
SMILESCC(=O)Nc1ccc2c(c1)c(-c1ccc(N)cc1)[n+](C)c1cc(NC(C)=O)ccc21.[Cl-]
InChIInChI=1S/C24H22N4O2.ClH/c1-14(29)26-18-8-10-20-21-11-9-19(27-15(2)30)13-23(21)28(3)24(22(20)12-18)16-4-6-17(25)7-5-16;/h4-13H,1-3H3,(H3,25,26,27,29,30);1H
InChIKeyIGHLNEOVIXXYKJ-UHFFFAOYSA-N
XLogP0.99
TPSA88.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.93
LogP ≤ 50.99
H-Bond Donors ≤ 53
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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Related Compounds

ethyl N-[6-(4-aminophenyl)-5-methylphenanthridin-5-ium-3-yl]carbamate
CID 24841100
[3-(carbamoylamino)-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]urea chloride
CID 11212730
2,2-bis(2-aminoethyl)-1,3-bis[3-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)phenyl]propane-1,3-dione dichloride
CID 140538194
[3-(carbamoylamino)-5-ethyl-6-phenylphenanthridin-5-ium-8-yl]urea;hydrochloride
CID 11640676
ethyl N-[6-[(4-aminophenyl)methyl]-5-methylphenanthridin-5-ium-8-yl]carbamate
CID 24841060
N-(9-amino-10-methylacridin-10-ium-2-yl)acetamide;hydrogen sulfate
CID 173224592
3-N,3-N,8-N,8-N,5-pentamethyl-6-phenylphenanthridin-5-ium-3,8-diamine bromide
CID 24841152
(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)-phenylmethanone
CID 24841133
N-[(3-acetamidophenyl)carbamoyl]-4-aminobenzamide
CID 108884186
N-[3-(3-aminophenyl)phenyl]acetamide
CID 22724502
N-(3-aminophenyl)acetamide;hydrate;hydrochloride
CID 91872080
N-(4-acetamido-3-aminophenyl)acetamide;hydrochloride
CID 17385562

Frequently Asked Questions

What is the IUPAC name of N-[3-acetamido-6-(4-aminophenyl)-5-methylphenanthridin-5-ium-8-yl]acetamide chloride?
The IUPAC name of N-[3-acetamido-6-(4-aminophenyl)-5-methylphenanthridin-5-ium-8-yl]acetamide chloride (CID 24841101) is N-[3-acetamido-6-(4-aminophenyl)-5-methylphenanthridin-5-ium-8-yl]acetamide chloride.
What is the SMILES notation for N-[3-acetamido-6-(4-aminophenyl)-5-methylphenanthridin-5-ium-8-yl]acetamide chloride?
The canonical SMILES for N-[3-acetamido-6-(4-aminophenyl)-5-methylphenanthridin-5-ium-8-yl]acetamide chloride is CC(=O)Nc1ccc2c(c1)c(-c1ccc(N)cc1)[n+](C)c1cc(NC(C)=O)ccc21.[Cl-].
What is the InChIKey of N-[3-acetamido-6-(4-aminophenyl)-5-methylphenanthridin-5-ium-8-yl]acetamide chloride?
The InChIKey is IGHLNEOVIXXYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2.ClH/c1-14(29)26-18-8-10-20-21-11-9-19(27-15(2)30)13-23(21)28(3)24(22(20)12-18)16-4-6-17(25)7-5-16;/h4-13H,1-3H3,(H3,25,26,27,29,30);1H.
What are the key properties of N-[3-acetamido-6-(4-aminophenyl)-5-methylphenanthridin-5-ium-8-yl]acetamide chloride?
N-[3-acetamido-6-(4-aminophenyl)-5-methylphenanthridin-5-ium-8-yl]acetamide chloride has a molecular weight of 434.93 g/mol, XLogP of 0.99, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-acetamido-6-(4-aminophenyl)-5-methylphenanthridin-5-ium-8-yl]acetamide chloride is sourced from PubChem (CID 24841101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).