bis(1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine);octahydrate

C32H46N10O8 — CID 139070296

IUPACbis(1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine);octahydrate
SMILESO.O.O.O.O.O.O.O.c1ccc2[nH]c(CNCc3nc4ccccc4[nH]3)nc2c1.c1ccc2[nH]c(CNCc3nc4ccccc4[nH]3)nc2c1
InChIInChI=1S/2C16H15N5.8H2O/c2*1-2-6-12-11(5-1)18-15(19-12)9-17-10-16-20-13-7-3-4-8-14(13)21-16;;;;;;;;/h2*1-8,17H,9-10H2,(H,18,19)(H,20,21);8*1H2
InChIKeyLRZWDGUNKXDADT-UHFFFAOYSA-N
MW698.78 g/mol
LogP-1.14
Rot. Bonds8

About bis(1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine);octahydrate

bis(1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine);octahydrate (PubChem CID 139070296) has the molecular formula C32H46N10O8 and a molecular weight of 698.78 g/mol. Its IUPAC name is bis(1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine);octahydrate.

Molecular Properties

Compound Namebis(1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine);octahydrate
PubChem CID139070296
Molecular FormulaC32H46N10O8
Molecular Weight698.78 g/mol
Exact Mass698.35
IUPAC Namebis(1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine);octahydrate
SMILESO.O.O.O.O.O.O.O.c1ccc2[nH]c(CNCc3nc4ccccc4[nH]3)nc2c1.c1ccc2[nH]c(CNCc3nc4ccccc4[nH]3)nc2c1
InChIInChI=1S/2C16H15N5.8H2O/c2*1-2-6-12-11(5-1)18-15(19-12)9-17-10-16-20-13-7-3-4-8-14(13)21-16;;;;;;;;/h2*1-8,17H,9-10H2,(H,18,19)(H,20,21);8*1H2
InChIKeyLRZWDGUNKXDADT-UHFFFAOYSA-N
XLogP-1.14
TPSA390.78 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.78
LogP ≤ 5-1.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine);octahydrate?
The IUPAC name of bis(1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine);octahydrate (CID 139070296) is bis(1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine);octahydrate.
What is the SMILES notation for bis(1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine);octahydrate?
The canonical SMILES for bis(1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine);octahydrate is O.O.O.O.O.O.O.O.c1ccc2[nH]c(CNCc3nc4ccccc4[nH]3)nc2c1.c1ccc2[nH]c(CNCc3nc4ccccc4[nH]3)nc2c1.
What is the InChIKey of bis(1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine);octahydrate?
The InChIKey is LRZWDGUNKXDADT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H15N5.8H2O/c2*1-2-6-12-11(5-1)18-15(19-12)9-17-10-16-20-13-7-3-4-8-14(13)21-16;;;;;;;;/h2*1-8,17H,9-10H2,(H,18,19)(H,20,21);8*1H2.
What are the key properties of bis(1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine);octahydrate?
bis(1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine);octahydrate has a molecular weight of 698.78 g/mol, XLogP of -1.14, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine);octahydrate is sourced from PubChem (CID 139070296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).