3-[4-[5-[4-[3-(dimethylamino)propylamino]anilino]-2,4-dihydroxy-3-methylanilino]anilino]propyl-trimethylazanium

C30H45N6O2+ — CID 143820250

IUPAC3-[4-[5-[4-[3-(dimethylamino)propylamino]anilino]-2,4-dihydroxy-3-methylanilino]anilino]propyl-trimethylazanium
SMILESCc1c(O)c(Nc2ccc(NCCCN(C)C)cc2)cc(Nc2ccc(NCCC[N+](C)(C)C)cc2)c1O
InChIInChI=1S/C30H44N6O2/c1-22-29(37)27(33-25-13-9-23(10-14-25)31-17-7-19-35(2)3)21-28(30(22)38)34-26-15-11-24(12-16-26)32-18-8-20-36(4,5)6/h9-16,21,31-34H,7-8,17-20H2,1-6H3,(H-,37,38)/p+1
InChIKeyDKZKMQMBVIMXMX-UHFFFAOYSA-O
MW521.73 g/mol
LogP5.77
Rot. Bonds14

About 3-[4-[5-[4-[3-(dimethylamino)propylamino]anilino]-2,4-dihydroxy-3-methylanilino]anilino]propyl-trimethylazanium

3-[4-[5-[4-[3-(dimethylamino)propylamino]anilino]-2,4-dihydroxy-3-methylanilino]anilino]propyl-trimethylazanium (PubChem CID 143820250) has the molecular formula C30H45N6O2+ and a molecular weight of 521.73 g/mol. Its IUPAC name is 3-[4-[5-[4-[3-(dimethylamino)propylamino]anilino]-2,4-dihydroxy-3-methylanilino]anilino]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[4-[5-[4-[3-(dimethylamino)propylamino]anilino]-2,4-dihydroxy-3-methylanilino]anilino]propyl-trimethylazanium
PubChem CID143820250
Molecular FormulaC30H45N6O2+
Molecular Weight521.73 g/mol
Exact Mass521.36
IUPAC Name3-[4-[5-[4-[3-(dimethylamino)propylamino]anilino]-2,4-dihydroxy-3-methylanilino]anilino]propyl-trimethylazanium
SMILESCc1c(O)c(Nc2ccc(NCCCN(C)C)cc2)cc(Nc2ccc(NCCC[N+](C)(C)C)cc2)c1O
InChIInChI=1S/C30H44N6O2/c1-22-29(37)27(33-25-13-9-23(10-14-25)31-17-7-19-35(2)3)21-28(30(22)38)34-26-15-11-24(12-16-26)32-18-8-20-36(4,5)6/h9-16,21,31-34H,7-8,17-20H2,1-6H3,(H-,37,38)/p+1
InChIKeyDKZKMQMBVIMXMX-UHFFFAOYSA-O
XLogP5.77
TPSA91.82 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500521.73
LogP ≤ 55.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-[4-[5-[4-[bis[3-(trimethylazaniumyl)propyl]amino]anilino]-2,4-dihydroxy-3-methylanilino]-N-[3-(dimethylazaniumyl)propyl]anilino]propyl-trimethylazanium
CID 143820234
3-[4-[2-amino-5-[4-[bis[3-(trimethylazaniumyl)propyl]amino]anilino]-4-hydroxyanilino]anilino]propyl-trimethylazanium
CID 142375428
1-N-[3-(dimethylamino)propyl]-4-methylbenzene-1,3-diamine
CID 62910379
3-[[5-[3-(dimethylamino)propylamino]-9,10-dioxoanthracen-1-yl]amino]propyl-trimethylazanium
CID 135183143
N',N'-dimethyl-N-(4-methylsulfanylphenyl)propane-1,3-diamine
CID 114525043
N',N'-dimethyl-N-[4-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 62648258
4-[3-(dimethylamino)propylamino]benzenesulfonamide
CID 23290121
4-[3-(dimethylamino)propylamino]-N-methylbenzenesulfonamide
CID 43383354
N-(3,5-difluorophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 114525058
N-(3-fluoro-5-methylphenyl)-N',N'-dimethylpropane-1,3-diamine
CID 114525201
N-(5-chloro-2-methylphenyl)-5-[3-(dimethylamino)propylamino]pyridine-2-carboxamide
CID 109186180
2-chloro-4-N-[3-(dimethylamino)propyl]benzene-1,4-diamine
CID 126636290

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[4-[3-(dimethylamino)propylamino]anilino]-2,4-dihydroxy-3-methylanilino]anilino]propyl-trimethylazanium?
The IUPAC name of 3-[4-[5-[4-[3-(dimethylamino)propylamino]anilino]-2,4-dihydroxy-3-methylanilino]anilino]propyl-trimethylazanium (CID 143820250) is 3-[4-[5-[4-[3-(dimethylamino)propylamino]anilino]-2,4-dihydroxy-3-methylanilino]anilino]propyl-trimethylazanium.
What is the SMILES notation for 3-[4-[5-[4-[3-(dimethylamino)propylamino]anilino]-2,4-dihydroxy-3-methylanilino]anilino]propyl-trimethylazanium?
The canonical SMILES for 3-[4-[5-[4-[3-(dimethylamino)propylamino]anilino]-2,4-dihydroxy-3-methylanilino]anilino]propyl-trimethylazanium is Cc1c(O)c(Nc2ccc(NCCCN(C)C)cc2)cc(Nc2ccc(NCCC[N+](C)(C)C)cc2)c1O.
What is the InChIKey of 3-[4-[5-[4-[3-(dimethylamino)propylamino]anilino]-2,4-dihydroxy-3-methylanilino]anilino]propyl-trimethylazanium?
The InChIKey is DKZKMQMBVIMXMX-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H44N6O2/c1-22-29(37)27(33-25-13-9-23(10-14-25)31-17-7-19-35(2)3)21-28(30(22)38)34-26-15-11-24(12-16-26)32-18-8-20-36(4,5)6/h9-16,21,31-34H,7-8,17-20H2,1-6H3,(H-,37,38)/p+1.
What are the key properties of 3-[4-[5-[4-[3-(dimethylamino)propylamino]anilino]-2,4-dihydroxy-3-methylanilino]anilino]propyl-trimethylazanium?
3-[4-[5-[4-[3-(dimethylamino)propylamino]anilino]-2,4-dihydroxy-3-methylanilino]anilino]propyl-trimethylazanium has a molecular weight of 521.73 g/mol, XLogP of 5.77, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[4-[3-(dimethylamino)propylamino]anilino]-2,4-dihydroxy-3-methylanilino]anilino]propyl-trimethylazanium is sourced from PubChem (CID 143820250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).