2-[2-[4-[6-(6-carbamimidoyl-1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]butyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide

C34H30N12 — CID 10507886

IUPAC2-[2-[4-[6-(6-carbamimidoyl-1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]butyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(-c3ccc4nc(CCCCc5nc6ccc(-c7nc8ccc(/C(N)=N/[H])cc8[nH]7)cc6[nH]5)[nH]c4c3)[nH]c2c1
InChIInChI=1S/C34H30N12/c35-31(36)17-5-9-23-27(13-17)45-33(43-23)19-7-11-21-25(15-19)41-29(39-21)3-1-2-4-30-40-22-12-8-20(16-26(22)42-30)34-44-24-10-6-18(32(37)38)14-28(24)46-34/h5-16H,1-4H2,(H3,35,36)(H3,37,38)(H,39,41)(H,40,42)(H,43,45)(H,44,46)
InChIKeySSVPQEYBGJAFEP-UHFFFAOYSA-N
MW606.70 g/mol
LogP5.66
Rot. Bonds9

About 2-[2-[4-[6-(6-carbamimidoyl-1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]butyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide

2-[2-[4-[6-(6-carbamimidoyl-1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]butyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide (PubChem CID 10507886) has the molecular formula C34H30N12 and a molecular weight of 606.70 g/mol. Its IUPAC name is 2-[2-[4-[6-(6-carbamimidoyl-1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]butyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-[2-[4-[6-(6-carbamimidoyl-1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]butyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide
PubChem CID10507886
Molecular FormulaC34H30N12
Molecular Weight606.70 g/mol
Exact Mass606.27
IUPAC Name2-[2-[4-[6-(6-carbamimidoyl-1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]butyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(-c3ccc4nc(CCCCc5nc6ccc(-c7nc8ccc(/C(N)=N/[H])cc8[nH]7)cc6[nH]5)[nH]c4c3)[nH]c2c1
InChIInChI=1S/C34H30N12/c35-31(36)17-5-9-23-27(13-17)45-33(43-23)19-7-11-21-25(15-19)41-29(39-21)3-1-2-4-30-40-22-12-8-20(16-26(22)42-30)34-44-24-10-6-18(32(37)38)14-28(24)46-34/h5-16H,1-4H2,(H3,35,36)(H3,37,38)(H,39,41)(H,40,42)(H,43,45)(H,44,46)
InChIKeySSVPQEYBGJAFEP-UHFFFAOYSA-N
XLogP5.66
TPSA214.46 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500606.70
LogP ≤ 55.66
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(6-carbamimidoyl-1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]butyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-[2-[4-[6-(6-carbamimidoyl-1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]butyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide (CID 10507886) is 2-[2-[4-[6-(6-carbamimidoyl-1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]butyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[2-[4-[6-(6-carbamimidoyl-1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]butyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-[2-[4-[6-(6-carbamimidoyl-1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]butyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide is [H]/N=C(\N)c1ccc2nc(-c3ccc4nc(CCCCc5nc6ccc(-c7nc8ccc(/C(N)=N/[H])cc8[nH]7)cc6[nH]5)[nH]c4c3)[nH]c2c1.
What is the InChIKey of 2-[2-[4-[6-(6-carbamimidoyl-1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]butyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide?
The InChIKey is SSVPQEYBGJAFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N12/c35-31(36)17-5-9-23-27(13-17)45-33(43-23)19-7-11-21-25(15-19)41-29(39-21)3-1-2-4-30-40-22-12-8-20(16-26(22)42-30)34-44-24-10-6-18(32(37)38)14-28(24)46-34/h5-16H,1-4H2,(H3,35,36)(H3,37,38)(H,39,41)(H,40,42)(H,43,45)(H,44,46).
What are the key properties of 2-[2-[4-[6-(6-carbamimidoyl-1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]butyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide?
2-[2-[4-[6-(6-carbamimidoyl-1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]butyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 606.70 g/mol, XLogP of 5.66, 9 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[6-(6-carbamimidoyl-1H-benzimidazol-2-yl)-1H-benzimidazol-2-yl]butyl]-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 10507886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).