4-N-[2-[4-[2-(4-aminoanilino)ethyl]-4-prop-2-enylpiperazin-4-ium-1-yl]ethyl]benzene-1,4-diamine

C23H35N6+ — CID 90369191

IUPAC4-N-[2-[4-[2-(4-aminoanilino)ethyl]-4-prop-2-enylpiperazin-4-ium-1-yl]ethyl]benzene-1,4-diamine
SMILESC=CC[N+]1(CCNc2ccc(N)cc2)CCN(CCNc2ccc(N)cc2)CC1
InChIInChI=1S/C23H35N6/c1-2-16-29(17-12-27-23-9-5-21(25)6-10-23)18-14-28(15-19-29)13-11-26-22-7-3-20(24)4-8-22/h2-10,26-27H,1,11-19,24-25H2/q+1
InChIKeyGODSCFCUTXOXPF-UHFFFAOYSA-N
MW395.58 g/mol
LogP2.69
Rot. Bonds10

About 4-N-[2-[4-[2-(4-aminoanilino)ethyl]-4-prop-2-enylpiperazin-4-ium-1-yl]ethyl]benzene-1,4-diamine

4-N-[2-[4-[2-(4-aminoanilino)ethyl]-4-prop-2-enylpiperazin-4-ium-1-yl]ethyl]benzene-1,4-diamine (PubChem CID 90369191) has the molecular formula C23H35N6+ and a molecular weight of 395.58 g/mol. Its IUPAC name is 4-N-[2-[4-[2-(4-aminoanilino)ethyl]-4-prop-2-enylpiperazin-4-ium-1-yl]ethyl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[2-[4-[2-(4-aminoanilino)ethyl]-4-prop-2-enylpiperazin-4-ium-1-yl]ethyl]benzene-1,4-diamine
PubChem CID90369191
Molecular FormulaC23H35N6+
Molecular Weight395.58 g/mol
Exact Mass395.29
IUPAC Name4-N-[2-[4-[2-(4-aminoanilino)ethyl]-4-prop-2-enylpiperazin-4-ium-1-yl]ethyl]benzene-1,4-diamine
SMILESC=CC[N+]1(CCNc2ccc(N)cc2)CCN(CCNc2ccc(N)cc2)CC1
InChIInChI=1S/C23H35N6/c1-2-16-29(17-12-27-23-9-5-21(25)6-10-23)18-14-28(15-19-29)13-11-26-22-7-3-20(24)4-8-22/h2-10,26-27H,1,11-19,24-25H2/q+1
InChIKeyGODSCFCUTXOXPF-UHFFFAOYSA-N
XLogP2.69
TPSA79.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.58
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-N-[2-[4-[3-(4-aminophenyl)propyl]-4-ethylpiperazin-4-ium-1-yl]ethyl]benzene-1,4-diamine
CID 159962051
4-N-(2-thiomorpholin-4-ylethyl)benzene-1,4-diamine
CID 106324704
4-N-[2-(azepan-1-yl)ethyl]benzene-1,2,4-triamine
CID 106750490
4-chloro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 62573511
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
4-N-[3-[4-[3-(4-amino-3-methylanilino)propyl]-4-propylpiperazin-4-ium-1-yl]propyl]-2-methylbenzene-1,4-diamine
CID 90369253
4-N-(2-nitrosoethyl)benzene-1,4-diamine
CID 131970603
N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-fluoroaniline
CID 62575931
4-N-(2-bromoethyl)benzene-1,4-diamine
CID 70360117
2-methyl-4-N-[2-(4-methylpiperazin-1-yl)ethyl]benzene-1,4-diamine
CID 54861120
1-N-[2-(azepan-1-yl)ethyl]-4-methylbenzene-1,3-diamine
CID 62911471
4-N-(6-aminohexyl)benzene-1,4-diamine
CID 150601904

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[4-[2-(4-aminoanilino)ethyl]-4-prop-2-enylpiperazin-4-ium-1-yl]ethyl]benzene-1,4-diamine?
The IUPAC name of 4-N-[2-[4-[2-(4-aminoanilino)ethyl]-4-prop-2-enylpiperazin-4-ium-1-yl]ethyl]benzene-1,4-diamine (CID 90369191) is 4-N-[2-[4-[2-(4-aminoanilino)ethyl]-4-prop-2-enylpiperazin-4-ium-1-yl]ethyl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-[2-[4-[2-(4-aminoanilino)ethyl]-4-prop-2-enylpiperazin-4-ium-1-yl]ethyl]benzene-1,4-diamine?
The canonical SMILES for 4-N-[2-[4-[2-(4-aminoanilino)ethyl]-4-prop-2-enylpiperazin-4-ium-1-yl]ethyl]benzene-1,4-diamine is C=CC[N+]1(CCNc2ccc(N)cc2)CCN(CCNc2ccc(N)cc2)CC1.
What is the InChIKey of 4-N-[2-[4-[2-(4-aminoanilino)ethyl]-4-prop-2-enylpiperazin-4-ium-1-yl]ethyl]benzene-1,4-diamine?
The InChIKey is GODSCFCUTXOXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N6/c1-2-16-29(17-12-27-23-9-5-21(25)6-10-23)18-14-28(15-19-29)13-11-26-22-7-3-20(24)4-8-22/h2-10,26-27H,1,11-19,24-25H2/q+1.
What are the key properties of 4-N-[2-[4-[2-(4-aminoanilino)ethyl]-4-prop-2-enylpiperazin-4-ium-1-yl]ethyl]benzene-1,4-diamine?
4-N-[2-[4-[2-(4-aminoanilino)ethyl]-4-prop-2-enylpiperazin-4-ium-1-yl]ethyl]benzene-1,4-diamine has a molecular weight of 395.58 g/mol, XLogP of 2.69, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-[4-[2-(4-aminoanilino)ethyl]-4-prop-2-enylpiperazin-4-ium-1-yl]ethyl]benzene-1,4-diamine is sourced from PubChem (CID 90369191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).