1-N,3-N,5-N-trimethyl-1-N,3-N-bis[4-(3-methylimidazol-1-ium-1-yl)phenyl]-5-N-[4-(3-methylimidazol-3-ium-1-yl)phenyl]benzene-1,3,5-tricarboxamide

C42H42N9O3+3 — CID 140904646

IUPAC1-N,3-N,5-N-trimethyl-1-N,3-N-bis[4-(3-methylimidazol-1-ium-1-yl)phenyl]-5-N-[4-(3-methylimidazol-3-ium-1-yl)phenyl]benzene-1,3,5-tricarboxamide
SMILESCN(C(=O)c1cc(C(=O)N(C)c2ccc(-[n+]3ccn(C)c3)cc2)cc(C(=O)N(C)c2ccc(-[n+]3ccn(C)c3)cc2)c1)c1ccc(-n2cc[n+](C)c2)cc1
InChIInChI=1S/C42H42N9O3/c1-43-19-22-49(28-43)37-13-7-34(8-14-37)46(4)40(52)31-25-32(41(53)47(5)35-9-15-38(16-10-35)50-23-20-44(2)29-50)27-33(26-31)42(54)48(6)36-11-17-39(18-12-36)51-24-21-45(3)30-51/h7-30H,1-6H3/q+3
InChIKeyWQDNWQPSWAUVIA-UHFFFAOYSA-N
MW720.86 g/mol
LogP4.36
Rot. Bonds9

About 1-N,3-N,5-N-trimethyl-1-N,3-N-bis[4-(3-methylimidazol-1-ium-1-yl)phenyl]-5-N-[4-(3-methylimidazol-3-ium-1-yl)phenyl]benzene-1,3,5-tricarboxamide

1-N,3-N,5-N-trimethyl-1-N,3-N-bis[4-(3-methylimidazol-1-ium-1-yl)phenyl]-5-N-[4-(3-methylimidazol-3-ium-1-yl)phenyl]benzene-1,3,5-tricarboxamide (PubChem CID 140904646) has the molecular formula C42H42N9O3+3 and a molecular weight of 720.86 g/mol. Its IUPAC name is 1-N,3-N,5-N-trimethyl-1-N,3-N-bis[4-(3-methylimidazol-1-ium-1-yl)phenyl]-5-N-[4-(3-methylimidazol-3-ium-1-yl)phenyl]benzene-1,3,5-tricarboxamide.

Molecular Properties

Compound Name1-N,3-N,5-N-trimethyl-1-N,3-N-bis[4-(3-methylimidazol-1-ium-1-yl)phenyl]-5-N-[4-(3-methylimidazol-3-ium-1-yl)phenyl]benzene-1,3,5-tricarboxamide
PubChem CID140904646
Molecular FormulaC42H42N9O3+3
Molecular Weight720.86 g/mol
Exact Mass720.34
IUPAC Name1-N,3-N,5-N-trimethyl-1-N,3-N-bis[4-(3-methylimidazol-1-ium-1-yl)phenyl]-5-N-[4-(3-methylimidazol-3-ium-1-yl)phenyl]benzene-1,3,5-tricarboxamide
SMILESCN(C(=O)c1cc(C(=O)N(C)c2ccc(-[n+]3ccn(C)c3)cc2)cc(C(=O)N(C)c2ccc(-[n+]3ccn(C)c3)cc2)c1)c1ccc(-n2cc[n+](C)c2)cc1
InChIInChI=1S/C42H42N9O3/c1-43-19-22-49(28-43)37-13-7-34(8-14-37)46(4)40(52)31-25-32(41(53)47(5)35-9-15-38(16-10-35)50-23-20-44(2)29-50)27-33(26-31)42(54)48(6)36-11-17-39(18-12-36)51-24-21-45(3)30-51/h7-30H,1-6H3/q+3
InChIKeyWQDNWQPSWAUVIA-UHFFFAOYSA-N
XLogP4.36
TPSA87.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500720.86
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,5-N-trimethyl-1-N,3-N-bis[4-(3-methylimidazol-1-ium-1-yl)phenyl]-5-N-[4-(3-methylimidazol-3-ium-1-yl)phenyl]benzene-1,3,5-tricarboxamide?
The IUPAC name of 1-N,3-N,5-N-trimethyl-1-N,3-N-bis[4-(3-methylimidazol-1-ium-1-yl)phenyl]-5-N-[4-(3-methylimidazol-3-ium-1-yl)phenyl]benzene-1,3,5-tricarboxamide (CID 140904646) is 1-N,3-N,5-N-trimethyl-1-N,3-N-bis[4-(3-methylimidazol-1-ium-1-yl)phenyl]-5-N-[4-(3-methylimidazol-3-ium-1-yl)phenyl]benzene-1,3,5-tricarboxamide.
What is the SMILES notation for 1-N,3-N,5-N-trimethyl-1-N,3-N-bis[4-(3-methylimidazol-1-ium-1-yl)phenyl]-5-N-[4-(3-methylimidazol-3-ium-1-yl)phenyl]benzene-1,3,5-tricarboxamide?
The canonical SMILES for 1-N,3-N,5-N-trimethyl-1-N,3-N-bis[4-(3-methylimidazol-1-ium-1-yl)phenyl]-5-N-[4-(3-methylimidazol-3-ium-1-yl)phenyl]benzene-1,3,5-tricarboxamide is CN(C(=O)c1cc(C(=O)N(C)c2ccc(-[n+]3ccn(C)c3)cc2)cc(C(=O)N(C)c2ccc(-[n+]3ccn(C)c3)cc2)c1)c1ccc(-n2cc[n+](C)c2)cc1.
What is the InChIKey of 1-N,3-N,5-N-trimethyl-1-N,3-N-bis[4-(3-methylimidazol-1-ium-1-yl)phenyl]-5-N-[4-(3-methylimidazol-3-ium-1-yl)phenyl]benzene-1,3,5-tricarboxamide?
The InChIKey is WQDNWQPSWAUVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N9O3/c1-43-19-22-49(28-43)37-13-7-34(8-14-37)46(4)40(52)31-25-32(41(53)47(5)35-9-15-38(16-10-35)50-23-20-44(2)29-50)27-33(26-31)42(54)48(6)36-11-17-39(18-12-36)51-24-21-45(3)30-51/h7-30H,1-6H3/q+3.
What are the key properties of 1-N,3-N,5-N-trimethyl-1-N,3-N-bis[4-(3-methylimidazol-1-ium-1-yl)phenyl]-5-N-[4-(3-methylimidazol-3-ium-1-yl)phenyl]benzene-1,3,5-tricarboxamide?
1-N,3-N,5-N-trimethyl-1-N,3-N-bis[4-(3-methylimidazol-1-ium-1-yl)phenyl]-5-N-[4-(3-methylimidazol-3-ium-1-yl)phenyl]benzene-1,3,5-tricarboxamide has a molecular weight of 720.86 g/mol, XLogP of 4.36, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N,5-N-trimethyl-1-N,3-N-bis[4-(3-methylimidazol-1-ium-1-yl)phenyl]-5-N-[4-(3-methylimidazol-3-ium-1-yl)phenyl]benzene-1,3,5-tricarboxamide is sourced from PubChem (CID 140904646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).