1-N-[3,5-bis[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-N-methylbenzene-1,3,5-tricarboxamide

C34H43N19O3 — CID 176917455

IUPAC1-N-[3,5-bis[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-N-methylbenzene-1,3,5-tricarboxamide
SMILES[H]/N=C(\N)N/N=C(/C)c1cc(NC(=O)c2cc(C(=O)NC)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\N/C(N)=N/[H])c1
InChIInChI=1S/C34H43N19O3/c1-15(46-50-31(35)36)19-6-20(16(2)47-51-32(37)38)12-26(11-19)44-29(55)24-8-23(28(54)43-5)9-25(10-24)30(56)45-27-13-21(17(3)48-52-33(39)40)7-22(14-27)18(4)49-53-34(41)42/h6-14H,1-5H3,(H,43,54)(H,44,55)(H,45,56)(H4,35,36,50)(H4,37,38,51)(H4,39,40,52)(H4,41,42,53)/b46-15-,47-16-,48-17-,49-18+
InChIKeyVDRCMOZGYACOQT-NKQOHPKSSA-N
MW765.85 g/mol
LogP0.38
Rot. Bonds13

About 1-N-[3,5-bis[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-N-methylbenzene-1,3,5-tricarboxamide

1-N-[3,5-bis[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-N-methylbenzene-1,3,5-tricarboxamide (PubChem CID 176917455) has the molecular formula C34H43N19O3 and a molecular weight of 765.85 g/mol. Its IUPAC name is 1-N-[3,5-bis[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-N-methylbenzene-1,3,5-tricarboxamide.

Molecular Properties

Compound Name1-N-[3,5-bis[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-N-methylbenzene-1,3,5-tricarboxamide
PubChem CID176917455
Molecular FormulaC34H43N19O3
Molecular Weight765.85 g/mol
Exact Mass765.38
IUPAC Name1-N-[3,5-bis[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-N-methylbenzene-1,3,5-tricarboxamide
SMILES[H]/N=C(\N)N/N=C(/C)c1cc(NC(=O)c2cc(C(=O)NC)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\N/C(N)=N/[H])c1
InChIInChI=1S/C34H43N19O3/c1-15(46-50-31(35)36)19-6-20(16(2)47-51-32(37)38)12-26(11-19)44-29(55)24-8-23(28(54)43-5)9-25(10-24)30(56)45-27-13-21(17(3)48-52-33(39)40)7-22(14-27)18(4)49-53-34(41)42/h6-14H,1-5H3,(H,43,54)(H,44,55)(H,45,56)(H4,35,36,50)(H4,37,38,51)(H4,39,40,52)(H4,41,42,53)/b46-15-,47-16-,48-17-,49-18+
InChIKeyVDRCMOZGYACOQT-NKQOHPKSSA-N
XLogP0.38
TPSA384.34 Ų
H-Bond Donors15
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500765.85
LogP ≤ 50.38
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1011

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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Related Compounds

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
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]benzene-1,3-dicarboxamide
CID 176917357
1-N,3-N-bis[3,5-bis[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-prop-1-ynylbenzene-1,3-dicarboxamide
CID 176917457
1-N,5-N-bis[3-(N-carbamimidamido-C-methylcarbonimidoyl)phenyl]-3-N-[3-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]benzene-1,3,5-tricarboxamide
CID 135431065
N'-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]phenyl]oxamide
CID 176917445
N-[3,5-bis[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-4-[4-[[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]carbamoyl]phenoxy]benzamide
CID 176917343
1-N,3-N-bis[3,5-bis[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-(2-cyclopropylethynyl)benzene-1,3-dicarboxamide
CID 176917502
1-N-[3,5-bis[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-(1,2,3,6-tetrahydropyrazin-4-ium-4-yl)benzene-1,3-dicarboxamide
CID 176917504
3-N-[3-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-N-methanimidamido-C-methylcarbonimidoyl]phenyl]-5-ethenylbenzene-1,3-dicarboxamide;methanamine
CID 176917523
3-N-[2,5-bis[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]-2-ethylphenyl]benzene-1,3-dicarboxamide
CID 176917508
1-N,3-N,5-N-trimethylbenzene-1,3,5-tricarboxamide
CID 22943140
3-N,5-N-bis[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]pyridine-3,5-dicarboxamide
CID 10212250

Frequently Asked Questions

What is the IUPAC name of 1-N-[3,5-bis[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-N-methylbenzene-1,3,5-tricarboxamide?
The IUPAC name of 1-N-[3,5-bis[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-N-methylbenzene-1,3,5-tricarboxamide (CID 176917455) is 1-N-[3,5-bis[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-N-methylbenzene-1,3,5-tricarboxamide.
What is the SMILES notation for 1-N-[3,5-bis[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-N-methylbenzene-1,3,5-tricarboxamide?
The canonical SMILES for 1-N-[3,5-bis[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-N-methylbenzene-1,3,5-tricarboxamide is [H]/N=C(\N)N/N=C(/C)c1cc(NC(=O)c2cc(C(=O)NC)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\N/C(N)=N/[H])c1.
What is the InChIKey of 1-N-[3,5-bis[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-N-methylbenzene-1,3,5-tricarboxamide?
The InChIKey is VDRCMOZGYACOQT-NKQOHPKSSA-N. The full InChI is InChI=1S/C34H43N19O3/c1-15(46-50-31(35)36)19-6-20(16(2)47-51-32(37)38)12-26(11-19)44-29(55)24-8-23(28(54)43-5)9-25(10-24)30(56)45-27-13-21(17(3)48-52-33(39)40)7-22(14-27)18(4)49-53-34(41)42/h6-14H,1-5H3,(H,43,54)(H,44,55)(H,45,56)(H4,35,36,50)(H4,37,38,51)(H4,39,40,52)(H4,41,42,53)/b46-15-,47-16-,48-17-,49-18+.
What are the key properties of 1-N-[3,5-bis[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-N-methylbenzene-1,3,5-tricarboxamide?
1-N-[3,5-bis[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-N-methylbenzene-1,3,5-tricarboxamide has a molecular weight of 765.85 g/mol, XLogP of 0.38, 13 rotatable bonds, 15 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3,5-bis[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-N-methylbenzene-1,3,5-tricarboxamide is sourced from PubChem (CID 176917455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).