2-[2-[4-[6-(diaminomethylideneamino)-1-methylbenzimidazol-2-yl]phenyl]-3-methylbenzimidazol-5-yl]guanidine

C24H24N10 — CID 138649265

IUPAC2-[2-[4-[6-(diaminomethylideneamino)-1-methylbenzimidazol-2-yl]phenyl]-3-methylbenzimidazol-5-yl]guanidine
SMILESCn1c(-c2ccc(-c3nc4ccc(N=C(N)N)cc4n3C)cc2)nc2ccc(N=C(N)N)cc21
InChIInChI=1S/C24H24N10/c1-33-19-11-15(29-23(25)26)7-9-17(19)31-21(33)13-3-5-14(6-4-13)22-32-18-10-8-16(30-24(27)28)12-20(18)34(22)2/h3-12H,1-2H3,(H4,25,26,29)(H4,27,28,30)
InChIKeyKMWWPJNMWFGLID-UHFFFAOYSA-N
MW452.53 g/mol
LogP2.60
Rot. Bonds4

About 2-[2-[4-[6-(diaminomethylideneamino)-1-methylbenzimidazol-2-yl]phenyl]-3-methylbenzimidazol-5-yl]guanidine

2-[2-[4-[6-(diaminomethylideneamino)-1-methylbenzimidazol-2-yl]phenyl]-3-methylbenzimidazol-5-yl]guanidine (PubChem CID 138649265) has the molecular formula C24H24N10 and a molecular weight of 452.53 g/mol. Its IUPAC name is 2-[2-[4-[6-(diaminomethylideneamino)-1-methylbenzimidazol-2-yl]phenyl]-3-methylbenzimidazol-5-yl]guanidine.

Molecular Properties

Compound Name2-[2-[4-[6-(diaminomethylideneamino)-1-methylbenzimidazol-2-yl]phenyl]-3-methylbenzimidazol-5-yl]guanidine
PubChem CID138649265
Molecular FormulaC24H24N10
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC Name2-[2-[4-[6-(diaminomethylideneamino)-1-methylbenzimidazol-2-yl]phenyl]-3-methylbenzimidazol-5-yl]guanidine
SMILESCn1c(-c2ccc(-c3nc4ccc(N=C(N)N)cc4n3C)cc2)nc2ccc(N=C(N)N)cc21
InChIInChI=1S/C24H24N10/c1-33-19-11-15(29-23(25)26)7-9-17(19)31-21(33)13-3-5-14(6-4-13)22-32-18-10-8-16(30-24(27)28)12-20(18)34(22)2/h3-12H,1-2H3,(H4,25,26,29)(H4,27,28,30)
InChIKeyKMWWPJNMWFGLID-UHFFFAOYSA-N
XLogP2.60
TPSA164.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[6-(diaminomethylideneamino)-1-methylbenzimidazol-2-yl]phenyl]-3-methylbenzimidazol-5-yl]guanidine?
The IUPAC name of 2-[2-[4-[6-(diaminomethylideneamino)-1-methylbenzimidazol-2-yl]phenyl]-3-methylbenzimidazol-5-yl]guanidine (CID 138649265) is 2-[2-[4-[6-(diaminomethylideneamino)-1-methylbenzimidazol-2-yl]phenyl]-3-methylbenzimidazol-5-yl]guanidine.
What is the SMILES notation for 2-[2-[4-[6-(diaminomethylideneamino)-1-methylbenzimidazol-2-yl]phenyl]-3-methylbenzimidazol-5-yl]guanidine?
The canonical SMILES for 2-[2-[4-[6-(diaminomethylideneamino)-1-methylbenzimidazol-2-yl]phenyl]-3-methylbenzimidazol-5-yl]guanidine is Cn1c(-c2ccc(-c3nc4ccc(N=C(N)N)cc4n3C)cc2)nc2ccc(N=C(N)N)cc21.
What is the InChIKey of 2-[2-[4-[6-(diaminomethylideneamino)-1-methylbenzimidazol-2-yl]phenyl]-3-methylbenzimidazol-5-yl]guanidine?
The InChIKey is KMWWPJNMWFGLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N10/c1-33-19-11-15(29-23(25)26)7-9-17(19)31-21(33)13-3-5-14(6-4-13)22-32-18-10-8-16(30-24(27)28)12-20(18)34(22)2/h3-12H,1-2H3,(H4,25,26,29)(H4,27,28,30).
What are the key properties of 2-[2-[4-[6-(diaminomethylideneamino)-1-methylbenzimidazol-2-yl]phenyl]-3-methylbenzimidazol-5-yl]guanidine?
2-[2-[4-[6-(diaminomethylideneamino)-1-methylbenzimidazol-2-yl]phenyl]-3-methylbenzimidazol-5-yl]guanidine has a molecular weight of 452.53 g/mol, XLogP of 2.60, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[6-(diaminomethylideneamino)-1-methylbenzimidazol-2-yl]phenyl]-3-methylbenzimidazol-5-yl]guanidine is sourced from PubChem (CID 138649265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).