2-[(Z)-1-[3-[3,5-bis[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine

C24H34N16 — CID 176917440

IUPAC2-[(Z)-1-[3-[3,5-bis[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine
SMILESC/C(=N/N=C(N)N)c1cc(/C(C)=N\N=C(N)N)cc(-c2cc(/C(C)=N\N=C(N)N)cc(/C(C)=N/N=C(N)N)c2)c1
InChIInChI=1S/C24H34N16/c1-11(33-37-21(25)26)15-5-16(12(2)34-38-22(27)28)8-19(7-15)20-9-17(13(3)35-39-23(29)30)6-18(10-20)14(4)36-40-24(31)32/h5-10H,1-4H3,(H4,25,26,37)(H4,27,28,38)(H4,29,30,39)(H4,31,32,40)/b33-11-,34-12-,35-13-,36-14+
InChIKeyVBWQCTFAXCMEEH-XGFBTJRCSA-N
MW546.65 g/mol
LogP-0.66
Rot. Bonds9

About 2-[(Z)-1-[3-[3,5-bis[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine

2-[(Z)-1-[3-[3,5-bis[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine (PubChem CID 176917440) has the molecular formula C24H34N16 and a molecular weight of 546.65 g/mol. Its IUPAC name is 2-[(Z)-1-[3-[3,5-bis[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine.

Molecular Properties

Compound Name2-[(Z)-1-[3-[3,5-bis[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine
PubChem CID176917440
Molecular FormulaC24H34N16
Molecular Weight546.65 g/mol
Exact Mass546.32
IUPAC Name2-[(Z)-1-[3-[3,5-bis[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine
SMILESC/C(=N/N=C(N)N)c1cc(/C(C)=N\N=C(N)N)cc(-c2cc(/C(C)=N\N=C(N)N)cc(/C(C)=N/N=C(N)N)c2)c1
InChIInChI=1S/C24H34N16/c1-11(33-37-21(25)26)15-5-16(12(2)34-38-22(27)28)8-19(7-15)20-9-17(13(3)35-39-23(29)30)6-18(10-20)14(4)36-40-24(31)32/h5-10H,1-4H3,(H4,25,26,37)(H4,27,28,38)(H4,29,30,39)(H4,31,32,40)/b33-11-,34-12-,35-13-,36-14+
InChIKeyVBWQCTFAXCMEEH-XGFBTJRCSA-N
XLogP-0.66
TPSA307.04 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.65
LogP ≤ 5-0.66
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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 2-[(Z)-1-[3-[3,5-bis[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine?
The IUPAC name of 2-[(Z)-1-[3-[3,5-bis[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine (CID 176917440) is 2-[(Z)-1-[3-[3,5-bis[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine.
What is the SMILES notation for 2-[(Z)-1-[3-[3,5-bis[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine?
The canonical SMILES for 2-[(Z)-1-[3-[3,5-bis[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine is C/C(=N/N=C(N)N)c1cc(/C(C)=N\N=C(N)N)cc(-c2cc(/C(C)=N\N=C(N)N)cc(/C(C)=N/N=C(N)N)c2)c1.
What is the InChIKey of 2-[(Z)-1-[3-[3,5-bis[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine?
The InChIKey is VBWQCTFAXCMEEH-XGFBTJRCSA-N. The full InChI is InChI=1S/C24H34N16/c1-11(33-37-21(25)26)15-5-16(12(2)34-38-22(27)28)8-19(7-15)20-9-17(13(3)35-39-23(29)30)6-18(10-20)14(4)36-40-24(31)32/h5-10H,1-4H3,(H4,25,26,37)(H4,27,28,38)(H4,29,30,39)(H4,31,32,40)/b33-11-,34-12-,35-13-,36-14+.
What are the key properties of 2-[(Z)-1-[3-[3,5-bis[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine?
2-[(Z)-1-[3-[3,5-bis[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine has a molecular weight of 546.65 g/mol, XLogP of -0.66, 9 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-[3-[3,5-bis[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]guanidine is sourced from PubChem (CID 176917440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).