bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);bis(N,N-dimethylformamide);terephthalate

C62H62N16O6 — CID 139144716

IUPACbis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);bis(N,N-dimethylformamide);terephthalate
SMILESCN(C)C=O.CN(C)C=O.O=C([O-])c1ccc(C(=O)[O-])cc1.c1ccc2[nH]c(CN(Cc3nc4ccccc4[nH]3)Cc3[nH]c4ccccc4[nH+]3)nc2c1.c1ccc2[nH]c(CN(Cc3nc4ccccc4[nH]3)Cc3[nH]c4ccccc4[nH+]3)nc2c1
InChIInChI=1S/2C24H21N7.C8H6O4.2C3H7NO/c2*1-2-8-17-16(7-1)25-22(26-17)13-31(14-23-27-18-9-3-4-10-19(18)28-23)15-24-29-20-11-5-6-12-21(20)30-24;9-7(10)5-1-2-6(4-3-5)8(11)12;2*1-4(2)3-5/h2*1-12H,13-15H2,(H,25,26)(H,27,28)(H,29,30);1-4H,(H,9,10)(H,11,12);2*3H,1-2H3
InChIKeyQWISOLHQHAWPMH-UHFFFAOYSA-N
MW1127.28 g/mol
LogP5.70
Rot. Bonds16

About bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);bis(N,N-dimethylformamide);terephthalate

bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);bis(N,N-dimethylformamide);terephthalate (PubChem CID 139144716) has the molecular formula C62H62N16O6 and a molecular weight of 1127.28 g/mol. Its IUPAC name is bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);bis(N,N-dimethylformamide);terephthalate.

Molecular Properties

Compound Namebis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);bis(N,N-dimethylformamide);terephthalate
PubChem CID139144716
Molecular FormulaC62H62N16O6
Molecular Weight1127.28 g/mol
Exact Mass1126.50
IUPAC Namebis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);bis(N,N-dimethylformamide);terephthalate
SMILESCN(C)C=O.CN(C)C=O.O=C([O-])c1ccc(C(=O)[O-])cc1.c1ccc2[nH]c(CN(Cc3nc4ccccc4[nH]3)Cc3[nH]c4ccccc4[nH+]3)nc2c1.c1ccc2[nH]c(CN(Cc3nc4ccccc4[nH]3)Cc3[nH]c4ccccc4[nH+]3)nc2c1
InChIInChI=1S/2C24H21N7.C8H6O4.2C3H7NO/c2*1-2-8-17-16(7-1)25-22(26-17)13-31(14-23-27-18-9-3-4-10-19(18)28-23)15-24-29-20-11-5-6-12-21(20)30-24;9-7(10)5-1-2-6(4-3-5)8(11)12;2*1-4(2)3-5/h2*1-12H,13-15H2,(H,25,26)(H,27,28)(H,29,30);1-4H,(H,9,10)(H,11,12);2*3H,1-2H3
InChIKeyQWISOLHQHAWPMH-UHFFFAOYSA-N
XLogP5.70
TPSA301.94 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001127.28
LogP ≤ 55.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);bis(N,N-dimethylformamide);terephthalate?
The IUPAC name of bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);bis(N,N-dimethylformamide);terephthalate (CID 139144716) is bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);bis(N,N-dimethylformamide);terephthalate.
What is the SMILES notation for bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);bis(N,N-dimethylformamide);terephthalate?
The canonical SMILES for bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);bis(N,N-dimethylformamide);terephthalate is CN(C)C=O.CN(C)C=O.O=C([O-])c1ccc(C(=O)[O-])cc1.c1ccc2[nH]c(CN(Cc3nc4ccccc4[nH]3)Cc3[nH]c4ccccc4[nH+]3)nc2c1.c1ccc2[nH]c(CN(Cc3nc4ccccc4[nH]3)Cc3[nH]c4ccccc4[nH+]3)nc2c1.
What is the InChIKey of bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);bis(N,N-dimethylformamide);terephthalate?
The InChIKey is QWISOLHQHAWPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H21N7.C8H6O4.2C3H7NO/c2*1-2-8-17-16(7-1)25-22(26-17)13-31(14-23-27-18-9-3-4-10-19(18)28-23)15-24-29-20-11-5-6-12-21(20)30-24;9-7(10)5-1-2-6(4-3-5)8(11)12;2*1-4(2)3-5/h2*1-12H,13-15H2,(H,25,26)(H,27,28)(H,29,30);1-4H,(H,9,10)(H,11,12);2*3H,1-2H3.
What are the key properties of bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);bis(N,N-dimethylformamide);terephthalate?
bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);bis(N,N-dimethylformamide);terephthalate has a molecular weight of 1127.28 g/mol, XLogP of 5.70, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);bis(N,N-dimethylformamide);terephthalate is sourced from PubChem (CID 139144716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).