N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)hexane-1,6-diamine

C38H40N10 — CID 71414441

IUPACN,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)hexane-1,6-diamine
SMILESc1ccc2[nH]c(CN(CCCCCCN(Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)nc2c1
InChIInChI=1S/C38H40N10/c1(11-21-47(23-35-39-27-13-3-4-14-28(27)40-35)24-36-41-29-15-5-6-16-30(29)42-36)2-12-22-48(25-37-43-31-17-7-8-18-32(31)44-37)26-38-45-33-19-9-10-20-34(33)46-38/h3-10,13-20H,1-2,11-12,21-26H2,(H,39,40)(H,41,42)(H,43,44)(H,45,46)
InChIKeyURMMDZFKVKKASQ-UHFFFAOYSA-N
MW636.81 g/mol
LogP7.46
Rot. Bonds15

About N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)hexane-1,6-diamine

N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)hexane-1,6-diamine (PubChem CID 71414441) has the molecular formula C38H40N10 and a molecular weight of 636.81 g/mol. Its IUPAC name is N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)hexane-1,6-diamine.

Molecular Properties

Compound NameN,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)hexane-1,6-diamine
PubChem CID71414441
Molecular FormulaC38H40N10
Molecular Weight636.81 g/mol
Exact Mass636.34
IUPAC NameN,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)hexane-1,6-diamine
SMILESc1ccc2[nH]c(CN(CCCCCCN(Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)nc2c1
InChIInChI=1S/C38H40N10/c1(11-21-47(23-35-39-27-13-3-4-14-28(27)40-35)24-36-41-29-15-5-6-16-30(29)42-36)2-12-22-48(25-37-43-31-17-7-8-18-32(31)44-37)26-38-45-33-19-9-10-20-34(33)46-38/h3-10,13-20H,1-2,11-12,21-26H2,(H,39,40)(H,41,42)(H,43,44)(H,45,46)
InChIKeyURMMDZFKVKKASQ-UHFFFAOYSA-N
XLogP7.46
TPSA121.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.81
LogP ≤ 57.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)hexane-1,6-diamine?
The IUPAC name of N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)hexane-1,6-diamine (CID 71414441) is N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)hexane-1,6-diamine.
What is the SMILES notation for N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)hexane-1,6-diamine?
The canonical SMILES for N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)hexane-1,6-diamine is c1ccc2[nH]c(CN(CCCCCCN(Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)nc2c1.
What is the InChIKey of N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)hexane-1,6-diamine?
The InChIKey is URMMDZFKVKKASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N10/c1(11-21-47(23-35-39-27-13-3-4-14-28(27)40-35)24-36-41-29-15-5-6-16-30(29)42-36)2-12-22-48(25-37-43-31-17-7-8-18-32(31)44-37)26-38-45-33-19-9-10-20-34(33)46-38/h3-10,13-20H,1-2,11-12,21-26H2,(H,39,40)(H,41,42)(H,43,44)(H,45,46).
What are the key properties of N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)hexane-1,6-diamine?
N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)hexane-1,6-diamine has a molecular weight of 636.81 g/mol, XLogP of 7.46, 15 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)hexane-1,6-diamine is sourced from PubChem (CID 71414441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).