bis[3-(4-amino-3-methylanilino)propyl]-methyl-propylazanium;carbanide

C25H43N5 — CID 157300154

IUPACbis[3-(4-amino-3-methylanilino)propyl]-methyl-propylazanium;carbanide
SMILESCCC[N+](C)(CCCNc1ccc(N)c(C)c1)CCCNc1ccc(N)c(C)c1.[CH3-]
InChIInChI=1S/C24H40N5.CH3/c1-5-14-29(4,15-6-12-27-21-8-10-23(25)19(2)17-21)16-7-13-28-22-9-11-24(26)20(3)18-22;/h8-11,17-18,27-28H,5-7,12-16,25-26H2,1-4H3;1H3/q+1;-1
InChIKeyBBUNOOGBXRHKSU-UHFFFAOYSA-N
MW413.65 g/mol
LogP5.08
Rot. Bonds12

About bis[3-(4-amino-3-methylanilino)propyl]-methyl-propylazanium;carbanide

bis[3-(4-amino-3-methylanilino)propyl]-methyl-propylazanium;carbanide (PubChem CID 157300154) has the molecular formula C25H43N5 and a molecular weight of 413.65 g/mol. Its IUPAC name is bis[3-(4-amino-3-methylanilino)propyl]-methyl-propylazanium;carbanide.

Molecular Properties

Compound Namebis[3-(4-amino-3-methylanilino)propyl]-methyl-propylazanium;carbanide
PubChem CID157300154
Molecular FormulaC25H43N5
Molecular Weight413.65 g/mol
Exact Mass413.35
IUPAC Namebis[3-(4-amino-3-methylanilino)propyl]-methyl-propylazanium;carbanide
SMILESCCC[N+](C)(CCCNc1ccc(N)c(C)c1)CCCNc1ccc(N)c(C)c1.[CH3-]
InChIInChI=1S/C24H40N5.CH3/c1-5-14-29(4,15-6-12-27-21-8-10-23(25)19(2)17-21)16-7-13-28-22-9-11-24(26)20(3)18-22;/h8-11,17-18,27-28H,5-7,12-16,25-26H2,1-4H3;1H3/q+1;-1
InChIKeyBBUNOOGBXRHKSU-UHFFFAOYSA-N
XLogP5.08
TPSA76.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.65
LogP ≤ 55.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-N-[3-(4-amino-3-methylanilino)propyl]-2-methylbenzene-1,4-diamine
CID 58611253
bis[2-(4-amino-3-methylanilino)ethyl]-methyl-prop-2-enylazanium;carbanide
CID 158032787
tris[3-(4-aminoanilino)propyl]-methylazanium
CID 163610108
2-methyl-4-N-[6-(methylamino)hexyl]benzene-1,4-diamine
CID 163790181
3-(4-amino-3-methylanilino)propyl-methyl-propylazanium;2-methyl-4-N-propylbenzene-1,4-diamine
CID 144516192
4-N-[2-[2-(4-amino-3-methylanilino)ethylamino]ethyl]-2-methylbenzene-1,4-diamine
CID 69450838
2-methyl-4-N-(4-methylpentyl)benzene-1,4-diamine
CID 63004629
2-methyl-4-N-(3-phenylpropyl)benzene-1,4-diamine
CID 54931234
2-methyl-4-N-(3-methylpentyl)benzene-1,4-diamine
CID 57089963
N-heptyl-3,4-dimethylaniline
CID 43129292
4-bromo-N-hexyl-3-methylaniline
CID 28877172
2-[2-(4-amino-3-methylanilino)ethylamino]ethanol
CID 23104585

Frequently Asked Questions

What is the IUPAC name of bis[3-(4-amino-3-methylanilino)propyl]-methyl-propylazanium;carbanide?
The IUPAC name of bis[3-(4-amino-3-methylanilino)propyl]-methyl-propylazanium;carbanide (CID 157300154) is bis[3-(4-amino-3-methylanilino)propyl]-methyl-propylazanium;carbanide.
What is the SMILES notation for bis[3-(4-amino-3-methylanilino)propyl]-methyl-propylazanium;carbanide?
The canonical SMILES for bis[3-(4-amino-3-methylanilino)propyl]-methyl-propylazanium;carbanide is CCC[N+](C)(CCCNc1ccc(N)c(C)c1)CCCNc1ccc(N)c(C)c1.[CH3-].
What is the InChIKey of bis[3-(4-amino-3-methylanilino)propyl]-methyl-propylazanium;carbanide?
The InChIKey is BBUNOOGBXRHKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N5.CH3/c1-5-14-29(4,15-6-12-27-21-8-10-23(25)19(2)17-21)16-7-13-28-22-9-11-24(26)20(3)18-22;/h8-11,17-18,27-28H,5-7,12-16,25-26H2,1-4H3;1H3/q+1;-1.
What are the key properties of bis[3-(4-amino-3-methylanilino)propyl]-methyl-propylazanium;carbanide?
bis[3-(4-amino-3-methylanilino)propyl]-methyl-propylazanium;carbanide has a molecular weight of 413.65 g/mol, XLogP of 5.08, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(4-amino-3-methylanilino)propyl]-methyl-propylazanium;carbanide is sourced from PubChem (CID 157300154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).