4-[4-(4-amino-3-methylphenyl)-7-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,4,7-triazonan-1-yl]-2-methylaniline chloride

C27H40ClN7 — CID 87988122

IUPAC4-[4-(4-amino-3-methylphenyl)-7-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,4,7-triazonan-1-yl]-2-methylaniline chloride
SMILESCc1cc(N2CCN(CCCn3cc[n+](C)c3)CCN(c3ccc(N)c(C)c3)CC2)ccc1N.[Cl-]
InChIInChI=1S/C27H40N7.ClH/c1-22-19-24(5-7-26(22)28)33-15-13-31(9-4-10-32-12-11-30(3)21-32)14-16-34(18-17-33)25-6-8-27(29)23(2)20-25;/h5-8,11-12,19-21H,4,9-10,13-18,28-29H2,1-3H3;1H/q+1;/p-1
InChIKeySZVUXAVKSKWWIR-UHFFFAOYSA-M
MW498.12 g/mol
LogP-0.18
Rot. Bonds6

About 4-[4-(4-amino-3-methylphenyl)-7-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,4,7-triazonan-1-yl]-2-methylaniline chloride

4-[4-(4-amino-3-methylphenyl)-7-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,4,7-triazonan-1-yl]-2-methylaniline chloride (PubChem CID 87988122) has the molecular formula C27H40ClN7 and a molecular weight of 498.12 g/mol. Its IUPAC name is 4-[4-(4-amino-3-methylphenyl)-7-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,4,7-triazonan-1-yl]-2-methylaniline chloride.

Molecular Properties

Compound Name4-[4-(4-amino-3-methylphenyl)-7-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,4,7-triazonan-1-yl]-2-methylaniline chloride
PubChem CID87988122
Molecular FormulaC27H40ClN7
Molecular Weight498.12 g/mol
Exact Mass497.30
IUPAC Name4-[4-(4-amino-3-methylphenyl)-7-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,4,7-triazonan-1-yl]-2-methylaniline chloride
SMILESCc1cc(N2CCN(CCCn3cc[n+](C)c3)CCN(c3ccc(N)c(C)c3)CC2)ccc1N.[Cl-]
InChIInChI=1S/C27H40N7.ClH/c1-22-19-24(5-7-26(22)28)33-15-13-31(9-4-10-32-12-11-30(3)21-32)14-16-34(18-17-33)25-6-8-27(29)23(2)20-25;/h5-8,11-12,19-21H,4,9-10,13-18,28-29H2,1-3H3;1H/q+1;/p-1
InChIKeySZVUXAVKSKWWIR-UHFFFAOYSA-M
XLogP-0.18
TPSA70.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.12
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-(3-methylimidazol-3-ium-1-yl)propyl]morpholine
CID 176722715
4-[4-(4-amino-3-methylphenyl)-1,4,7-triazonan-1-yl]-2-methylaniline
CID 23103839
2-methyl-4-pyrrolidin-1-ylaniline;dihydrochloride
CID 47002820
4-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylaniline
CID 43436332
1-methyl-3-[15-(3-methylimidazol-3-ium-1-yl)pentadecyl]imidazol-1-ium dichloride
CID 71525194
1-(4-amino-3-methylphenyl)piperidin-4-one
CID 58962442
[3-[4-(4-amino-3-methylphenyl)-1,4-diazepan-1-yl]-2-hydroxypropyl]-trimethylazanium chloride
CID 159580952
4-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,3-diamine
CID 158797248
4-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,4-diamine chloride
CID 87840261
1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,2,4-triamine
CID 90022369
1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium diiodide
CID 46185650
1-(4-amino-3-methylphenyl)azepan-4-ol
CID 23103827

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-amino-3-methylphenyl)-7-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,4,7-triazonan-1-yl]-2-methylaniline chloride?
The IUPAC name of 4-[4-(4-amino-3-methylphenyl)-7-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,4,7-triazonan-1-yl]-2-methylaniline chloride (CID 87988122) is 4-[4-(4-amino-3-methylphenyl)-7-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,4,7-triazonan-1-yl]-2-methylaniline chloride.
What is the SMILES notation for 4-[4-(4-amino-3-methylphenyl)-7-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,4,7-triazonan-1-yl]-2-methylaniline chloride?
The canonical SMILES for 4-[4-(4-amino-3-methylphenyl)-7-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,4,7-triazonan-1-yl]-2-methylaniline chloride is Cc1cc(N2CCN(CCCn3cc[n+](C)c3)CCN(c3ccc(N)c(C)c3)CC2)ccc1N.[Cl-].
What is the InChIKey of 4-[4-(4-amino-3-methylphenyl)-7-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,4,7-triazonan-1-yl]-2-methylaniline chloride?
The InChIKey is SZVUXAVKSKWWIR-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H40N7.ClH/c1-22-19-24(5-7-26(22)28)33-15-13-31(9-4-10-32-12-11-30(3)21-32)14-16-34(18-17-33)25-6-8-27(29)23(2)20-25;/h5-8,11-12,19-21H,4,9-10,13-18,28-29H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 4-[4-(4-amino-3-methylphenyl)-7-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,4,7-triazonan-1-yl]-2-methylaniline chloride?
4-[4-(4-amino-3-methylphenyl)-7-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,4,7-triazonan-1-yl]-2-methylaniline chloride has a molecular weight of 498.12 g/mol, XLogP of -0.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-amino-3-methylphenyl)-7-[3-(3-methylimidazol-3-ium-1-yl)propyl]-1,4,7-triazonan-1-yl]-2-methylaniline chloride is sourced from PubChem (CID 87988122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).