4-N-[3-[4-[3-(4-amino-3-methylanilino)propyl]-4-propylpiperazin-4-ium-1-yl]propyl]-2-methylbenzene-1,4-diamine

C27H45N6+ — CID 90369253

IUPAC4-N-[3-[4-[3-(4-amino-3-methylanilino)propyl]-4-propylpiperazin-4-ium-1-yl]propyl]-2-methylbenzene-1,4-diamine
SMILESCCC[N+]1(CCCNc2ccc(N)c(C)c2)CCN(CCCNc2ccc(N)c(C)c2)CC1
InChIInChI=1S/C27H45N6/c1-4-16-33(17-6-12-31-25-8-10-27(29)23(3)21-25)18-14-32(15-19-33)13-5-11-30-24-7-9-26(28)22(2)20-24/h7-10,20-21,30-31H,4-6,11-19,28-29H2,1-3H3/q+1
InChIKeyGDROGLASMKWUIL-UHFFFAOYSA-N
MW453.70 g/mol
LogP4.31
Rot. Bonds12

About 4-N-[3-[4-[3-(4-amino-3-methylanilino)propyl]-4-propylpiperazin-4-ium-1-yl]propyl]-2-methylbenzene-1,4-diamine

4-N-[3-[4-[3-(4-amino-3-methylanilino)propyl]-4-propylpiperazin-4-ium-1-yl]propyl]-2-methylbenzene-1,4-diamine (PubChem CID 90369253) has the molecular formula C27H45N6+ and a molecular weight of 453.70 g/mol. Its IUPAC name is 4-N-[3-[4-[3-(4-amino-3-methylanilino)propyl]-4-propylpiperazin-4-ium-1-yl]propyl]-2-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[3-[4-[3-(4-amino-3-methylanilino)propyl]-4-propylpiperazin-4-ium-1-yl]propyl]-2-methylbenzene-1,4-diamine
PubChem CID90369253
Molecular FormulaC27H45N6+
Molecular Weight453.70 g/mol
Exact Mass453.37
IUPAC Name4-N-[3-[4-[3-(4-amino-3-methylanilino)propyl]-4-propylpiperazin-4-ium-1-yl]propyl]-2-methylbenzene-1,4-diamine
SMILESCCC[N+]1(CCCNc2ccc(N)c(C)c2)CCN(CCCNc2ccc(N)c(C)c2)CC1
InChIInChI=1S/C27H45N6/c1-4-16-33(17-6-12-31-25-8-10-27(29)23(3)21-25)18-14-32(15-19-33)13-5-11-30-24-7-9-26(28)22(2)20-24/h7-10,20-21,30-31H,4-6,11-19,28-29H2,1-3H3/q+1
InChIKeyGDROGLASMKWUIL-UHFFFAOYSA-N
XLogP4.31
TPSA79.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.70
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N-[3-[4-[3-(4-amino-3-methylanilino)propyl]-4-ethylpiperazin-4-ium-1-yl]propyl]-2-methylbenzene-1,4-diamine;carbanide
CID 161114230
2-methyl-4-N-[2-(4-methylpiperazin-1-yl)ethyl]benzene-1,4-diamine
CID 54861120
4-N-[3-(4-amino-3-methylanilino)propyl]-2-methylbenzene-1,4-diamine
CID 58611253
2-propoxy-4-N-(3-pyrrolidin-1-ylpropyl)benzene-1,4-diamine
CID 63677568
2-methyl-4-N-[6-(methylamino)hexyl]benzene-1,4-diamine
CID 163790181
4-N-[2-[4-[3-(4-aminophenyl)propyl]-4-ethylpiperazin-4-ium-1-yl]ethyl]benzene-1,4-diamine
CID 159962051
3-(4-amino-3-methylanilino)propyl-methyl-propylazanium;2-methyl-4-N-propylbenzene-1,4-diamine
CID 144516192
bis[3-(4-amino-3-methylanilino)propyl]-methyl-propylazanium;carbanide
CID 157300154
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
1-N-[2-(azepan-1-yl)ethyl]-4-methylbenzene-1,3-diamine
CID 62911471
2-methyl-4-N-(3-phenylpropyl)benzene-1,4-diamine
CID 54931234

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-[4-[3-(4-amino-3-methylanilino)propyl]-4-propylpiperazin-4-ium-1-yl]propyl]-2-methylbenzene-1,4-diamine?
The IUPAC name of 4-N-[3-[4-[3-(4-amino-3-methylanilino)propyl]-4-propylpiperazin-4-ium-1-yl]propyl]-2-methylbenzene-1,4-diamine (CID 90369253) is 4-N-[3-[4-[3-(4-amino-3-methylanilino)propyl]-4-propylpiperazin-4-ium-1-yl]propyl]-2-methylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-[3-[4-[3-(4-amino-3-methylanilino)propyl]-4-propylpiperazin-4-ium-1-yl]propyl]-2-methylbenzene-1,4-diamine?
The canonical SMILES for 4-N-[3-[4-[3-(4-amino-3-methylanilino)propyl]-4-propylpiperazin-4-ium-1-yl]propyl]-2-methylbenzene-1,4-diamine is CCC[N+]1(CCCNc2ccc(N)c(C)c2)CCN(CCCNc2ccc(N)c(C)c2)CC1.
What is the InChIKey of 4-N-[3-[4-[3-(4-amino-3-methylanilino)propyl]-4-propylpiperazin-4-ium-1-yl]propyl]-2-methylbenzene-1,4-diamine?
The InChIKey is GDROGLASMKWUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N6/c1-4-16-33(17-6-12-31-25-8-10-27(29)23(3)21-25)18-14-32(15-19-33)13-5-11-30-24-7-9-26(28)22(2)20-24/h7-10,20-21,30-31H,4-6,11-19,28-29H2,1-3H3/q+1.
What are the key properties of 4-N-[3-[4-[3-(4-amino-3-methylanilino)propyl]-4-propylpiperazin-4-ium-1-yl]propyl]-2-methylbenzene-1,4-diamine?
4-N-[3-[4-[3-(4-amino-3-methylanilino)propyl]-4-propylpiperazin-4-ium-1-yl]propyl]-2-methylbenzene-1,4-diamine has a molecular weight of 453.70 g/mol, XLogP of 4.31, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-[4-[3-(4-amino-3-methylanilino)propyl]-4-propylpiperazin-4-ium-1-yl]propyl]-2-methylbenzene-1,4-diamine is sourced from PubChem (CID 90369253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).