3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]phenyl]-5-methylbenzene-1,3-dicarboxamide

C33H42N16O2 — CID 176917496

IUPAC3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]phenyl]-5-methylbenzene-1,3-dicarboxamide
SMILES[H]/N=C(\N)N/N=C(/C)c1cc(NC(=O)c2cc(C)cc(C(=O)Nc3cc(/C(C)=N\N/C(N)=N/[H])cc(/C(C)=N/N/C(N)=N/[H])c3)c2)cc(/C(C)=N\NC)c1
InChIInChI=1S/C33H42N16O2/c1-16-7-25(29(50)41-27-12-21(17(2)43-40-6)9-22(13-27)18(3)44-47-31(34)35)11-26(8-16)30(51)42-28-14-23(19(4)45-48-32(36)37)10-24(15-28)20(5)46-49-33(38)39/h7-15,40H,1-6H3,(H,41,50)(H,42,51)(H4,34,35,47)(H4,36,37,48)(H4,38,39,49)/b43-17-,44-18-,45-19-,46-20+
InChIKeyBKYXXBWGSCTJTO-HABNLJABSA-N
MW694.81 g/mol
LogP2.06
Rot. Bonds12

About 3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]phenyl]-5-methylbenzene-1,3-dicarboxamide

3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]phenyl]-5-methylbenzene-1,3-dicarboxamide (PubChem CID 176917496) has the molecular formula C33H42N16O2 and a molecular weight of 694.81 g/mol. Its IUPAC name is 3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]phenyl]-5-methylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]phenyl]-5-methylbenzene-1,3-dicarboxamide
PubChem CID176917496
Molecular FormulaC33H42N16O2
Molecular Weight694.81 g/mol
Exact Mass694.37
IUPAC Name3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]phenyl]-5-methylbenzene-1,3-dicarboxamide
SMILES[H]/N=C(\N)N/N=C(/C)c1cc(NC(=O)c2cc(C)cc(C(=O)Nc3cc(/C(C)=N\N/C(N)=N/[H])cc(/C(C)=N/N/C(N)=N/[H])c3)c2)cc(/C(C)=N\NC)c1
InChIInChI=1S/C33H42N16O2/c1-16-7-25(29(50)41-27-12-21(17(2)43-40-6)9-22(13-27)18(3)44-47-31(34)35)11-26(8-16)30(51)42-28-14-23(19(4)45-48-32(36)37)10-24(15-28)20(5)46-49-33(38)39/h7-15,40H,1-6H3,(H,41,50)(H,42,51)(H4,34,35,47)(H4,36,37,48)(H4,38,39,49)/b43-17-,44-18-,45-19-,46-20+
InChIKeyBKYXXBWGSCTJTO-HABNLJABSA-N
XLogP2.06
TPSA305.37 Ų
H-Bond Donors12
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.81
LogP ≤ 52.06
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]phenyl]-5-methylbenzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]phenyl]-5-methylbenzene-1,3-dicarboxamide (CID 176917496) is 3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]phenyl]-5-methylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]phenyl]-5-methylbenzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]phenyl]-5-methylbenzene-1,3-dicarboxamide is [H]/N=C(\N)N/N=C(/C)c1cc(NC(=O)c2cc(C)cc(C(=O)Nc3cc(/C(C)=N\N/C(N)=N/[H])cc(/C(C)=N/N/C(N)=N/[H])c3)c2)cc(/C(C)=N\NC)c1.
What is the InChIKey of 3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]phenyl]-5-methylbenzene-1,3-dicarboxamide?
The InChIKey is BKYXXBWGSCTJTO-HABNLJABSA-N. The full InChI is InChI=1S/C33H42N16O2/c1-16-7-25(29(50)41-27-12-21(17(2)43-40-6)9-22(13-27)18(3)44-47-31(34)35)11-26(8-16)30(51)42-28-14-23(19(4)45-48-32(36)37)10-24(15-28)20(5)46-49-33(38)39/h7-15,40H,1-6H3,(H,41,50)(H,42,51)(H4,34,35,47)(H4,36,37,48)(H4,38,39,49)/b43-17-,44-18-,45-19-,46-20+.
What are the key properties of 3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]phenyl]-5-methylbenzene-1,3-dicarboxamide?
3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]phenyl]-5-methylbenzene-1,3-dicarboxamide has a molecular weight of 694.81 g/mol, XLogP of 2.06, 12 rotatable bonds, 12 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]phenyl]-5-methylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 176917496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).