bis[2-(4-amino-3-methylanilino)ethyl]-methyl-prop-2-enylazanium;carbanide

C23H37N5 — CID 158032787

IUPACbis[2-(4-amino-3-methylanilino)ethyl]-methyl-prop-2-enylazanium;carbanide
SMILESC=CC[N+](C)(CCNc1ccc(N)c(C)c1)CCNc1ccc(N)c(C)c1.[CH3-]
InChIInChI=1S/C22H34N5.CH3/c1-5-12-27(4,13-10-25-19-6-8-21(23)17(2)15-19)14-11-26-20-7-9-22(24)18(3)16-20;/h5-9,15-16,25-26H,1,10-14,23-24H2,2-4H3;1H3/q+1;-1
InChIKeyFHJNTIHMHSKZSQ-UHFFFAOYSA-N
MW383.58 g/mol
LogP4.07
Rot. Bonds10

About bis[2-(4-amino-3-methylanilino)ethyl]-methyl-prop-2-enylazanium;carbanide

bis[2-(4-amino-3-methylanilino)ethyl]-methyl-prop-2-enylazanium;carbanide (PubChem CID 158032787) has the molecular formula C23H37N5 and a molecular weight of 383.58 g/mol. Its IUPAC name is bis[2-(4-amino-3-methylanilino)ethyl]-methyl-prop-2-enylazanium;carbanide.

Molecular Properties

Compound Namebis[2-(4-amino-3-methylanilino)ethyl]-methyl-prop-2-enylazanium;carbanide
PubChem CID158032787
Molecular FormulaC23H37N5
Molecular Weight383.58 g/mol
Exact Mass383.30
IUPAC Namebis[2-(4-amino-3-methylanilino)ethyl]-methyl-prop-2-enylazanium;carbanide
SMILESC=CC[N+](C)(CCNc1ccc(N)c(C)c1)CCNc1ccc(N)c(C)c1.[CH3-]
InChIInChI=1S/C22H34N5.CH3/c1-5-12-27(4,13-10-25-19-6-8-21(23)17(2)15-19)14-11-26-20-7-9-22(24)18(3)16-20;/h5-9,15-16,25-26H,1,10-14,23-24H2,2-4H3;1H3/q+1;-1
InChIKeyFHJNTIHMHSKZSQ-UHFFFAOYSA-N
XLogP4.07
TPSA76.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.58
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis[3-(4-amino-3-methylanilino)propyl]-methyl-propylazanium;carbanide
CID 157300154
4-N-[3-(4-amino-3-methylanilino)propyl]-2-methylbenzene-1,4-diamine
CID 58611253
4-N-[2-[2-(4-amino-3-methylanilino)ethylamino]ethyl]-2-methylbenzene-1,4-diamine
CID 69450838
2-methyl-4-N-[6-(methylamino)hexyl]benzene-1,4-diamine
CID 163790181
2-methyl-4-N-[(E)-pent-2-enyl]benzene-1,4-diamine
CID 131239425
2-[2-(4-amino-3-methylanilino)ethylamino]ethanol
CID 23104585
2-methyl-4-N-(4-methylpentyl)benzene-1,4-diamine
CID 63004629
4-methyl-1-N-(2-prop-2-enylsulfanylethyl)benzene-1,3-diamine
CID 106425994
2-methyl-4-N-(3-methylpentyl)benzene-1,4-diamine
CID 57089963
4-N-[2-(4-chlorophenyl)ethyl]-2-methylbenzene-1,4-diamine
CID 61380702
2-methyl-4-N-(2-pyridin-4-ylethyl)benzene-1,4-diamine
CID 23104838
2-methyl-4-N-(3-phenylpropyl)benzene-1,4-diamine
CID 54931234

Frequently Asked Questions

What is the IUPAC name of bis[2-(4-amino-3-methylanilino)ethyl]-methyl-prop-2-enylazanium;carbanide?
The IUPAC name of bis[2-(4-amino-3-methylanilino)ethyl]-methyl-prop-2-enylazanium;carbanide (CID 158032787) is bis[2-(4-amino-3-methylanilino)ethyl]-methyl-prop-2-enylazanium;carbanide.
What is the SMILES notation for bis[2-(4-amino-3-methylanilino)ethyl]-methyl-prop-2-enylazanium;carbanide?
The canonical SMILES for bis[2-(4-amino-3-methylanilino)ethyl]-methyl-prop-2-enylazanium;carbanide is C=CC[N+](C)(CCNc1ccc(N)c(C)c1)CCNc1ccc(N)c(C)c1.[CH3-].
What is the InChIKey of bis[2-(4-amino-3-methylanilino)ethyl]-methyl-prop-2-enylazanium;carbanide?
The InChIKey is FHJNTIHMHSKZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N5.CH3/c1-5-12-27(4,13-10-25-19-6-8-21(23)17(2)15-19)14-11-26-20-7-9-22(24)18(3)16-20;/h5-9,15-16,25-26H,1,10-14,23-24H2,2-4H3;1H3/q+1;-1.
What are the key properties of bis[2-(4-amino-3-methylanilino)ethyl]-methyl-prop-2-enylazanium;carbanide?
bis[2-(4-amino-3-methylanilino)ethyl]-methyl-prop-2-enylazanium;carbanide has a molecular weight of 383.58 g/mol, XLogP of 4.07, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(4-amino-3-methylanilino)ethyl]-methyl-prop-2-enylazanium;carbanide is sourced from PubChem (CID 158032787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).