N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)propane-1,3-diamine

C35H34N10 — CID 71414442

IUPACN,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)propane-1,3-diamine
SMILESc1ccc2[nH]c(CN(CCCN(Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)nc2c1
InChIInChI=1S/C35H34N10/c1-2-11-25-24(10-1)36-32(37-25)20-44(21-33-38-26-12-3-4-13-27(26)39-33)18-9-19-45(22-34-40-28-14-5-6-15-29(28)41-34)23-35-42-30-16-7-8-17-31(30)43-35/h1-8,10-17H,9,18-23H2,(H,36,37)(H,38,39)(H,40,41)(H,42,43)
InChIKeyFLCGRPHOAUBLJV-UHFFFAOYSA-N
MW594.73 g/mol
LogP6.29
Rot. Bonds12

About N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)propane-1,3-diamine

N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)propane-1,3-diamine (PubChem CID 71414442) has the molecular formula C35H34N10 and a molecular weight of 594.73 g/mol. Its IUPAC name is N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)propane-1,3-diamine.

Molecular Properties

Compound NameN,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)propane-1,3-diamine
PubChem CID71414442
Molecular FormulaC35H34N10
Molecular Weight594.73 g/mol
Exact Mass594.30
IUPAC NameN,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)propane-1,3-diamine
SMILESc1ccc2[nH]c(CN(CCCN(Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)nc2c1
InChIInChI=1S/C35H34N10/c1-2-11-25-24(10-1)36-32(37-25)20-44(21-33-38-26-12-3-4-13-27(26)39-33)18-9-19-45(22-34-40-28-14-5-6-15-29(28)41-34)23-35-42-30-16-7-8-17-31(30)43-35/h1-8,10-17H,9,18-23H2,(H,36,37)(H,38,39)(H,40,41)(H,42,43)
InChIKeyFLCGRPHOAUBLJV-UHFFFAOYSA-N
XLogP6.29
TPSA121.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.73
LogP ≤ 56.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)propane-1,3-diamine?
The IUPAC name of N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)propane-1,3-diamine (CID 71414442) is N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)propane-1,3-diamine.
What is the SMILES notation for N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)propane-1,3-diamine?
The canonical SMILES for N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)propane-1,3-diamine is c1ccc2[nH]c(CN(CCCN(Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)nc2c1.
What is the InChIKey of N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)propane-1,3-diamine?
The InChIKey is FLCGRPHOAUBLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N10/c1-2-11-25-24(10-1)36-32(37-25)20-44(21-33-38-26-12-3-4-13-27(26)39-33)18-9-19-45(22-34-40-28-14-5-6-15-29(28)41-34)23-35-42-30-16-7-8-17-31(30)43-35/h1-8,10-17H,9,18-23H2,(H,36,37)(H,38,39)(H,40,41)(H,42,43).
What are the key properties of N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)propane-1,3-diamine?
N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)propane-1,3-diamine has a molecular weight of 594.73 g/mol, XLogP of 6.29, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)propane-1,3-diamine is sourced from PubChem (CID 71414442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).