1-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-2-[5-[[(3,5-diacetylanilino)-[2-(diaminomethylidene)hydrazinyl]methylidene]amino]-4-methylpentyl]-3-(diaminomethylideneamino)guanidine;tetrahydrochloride

C32H54Cl4N20O2 — CID 86584540

IUPAC1-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-2-[5-[[(3,5-diacetylanilino)-[2-(diaminomethylidene)hydrazinyl]methylidene]amino]-4-methylpentyl]-3-(diaminomethylideneamino)guanidine;tetrahydrochloride
SMILESCC(=O)c1cc(N/C(=N/CC(C)CCC/N=C(\NN=C(N)N)Nc2cc(C(C)=NN=C(N)N)cc(C(C)=NN=C(N)N)c2)NN=C(N)N)cc(C(C)=O)c1.Cl.Cl.Cl.Cl
InChIInChI=1S/C32H50N20O2.4ClH/c1-16(15-42-32(52-50-30(39)40)44-26-13-23(19(4)53)10-24(14-26)20(5)54)7-6-8-41-31(51-49-29(37)38)43-25-11-21(17(2)45-47-27(33)34)9-22(12-25)18(3)46-48-28(35)36;;;;/h9-14,16H,6-8,15H2,1-5H3,(H4,33,34,47)(H4,35,36,48)(H4,37,38,49)(H4,39,40,50)(H2,41,43,51)(H2,42,44,52);4*1H
InChIKeyBLPOYTJXFXERNH-UHFFFAOYSA-N
MW892.73 g/mol
LogP0.98
Rot. Bonds16

About 1-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-2-[5-[[(3,5-diacetylanilino)-[2-(diaminomethylidene)hydrazinyl]methylidene]amino]-4-methylpentyl]-3-(diaminomethylideneamino)guanidine;tetrahydrochloride

1-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-2-[5-[[(3,5-diacetylanilino)-[2-(diaminomethylidene)hydrazinyl]methylidene]amino]-4-methylpentyl]-3-(diaminomethylideneamino)guanidine;tetrahydrochloride (PubChem CID 86584540) has the molecular formula C32H54Cl4N20O2 and a molecular weight of 892.73 g/mol. Its IUPAC name is 1-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-2-[5-[[(3,5-diacetylanilino)-[2-(diaminomethylidene)hydrazinyl]methylidene]amino]-4-methylpentyl]-3-(diaminomethylideneamino)guanidine;tetrahydrochloride.

Molecular Properties

Compound Name1-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-2-[5-[[(3,5-diacetylanilino)-[2-(diaminomethylidene)hydrazinyl]methylidene]amino]-4-methylpentyl]-3-(diaminomethylideneamino)guanidine;tetrahydrochloride
PubChem CID86584540
Molecular FormulaC32H54Cl4N20O2
Molecular Weight892.73 g/mol
Exact Mass890.35
IUPAC Name1-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-2-[5-[[(3,5-diacetylanilino)-[2-(diaminomethylidene)hydrazinyl]methylidene]amino]-4-methylpentyl]-3-(diaminomethylideneamino)guanidine;tetrahydrochloride
SMILESCC(=O)c1cc(N/C(=N/CC(C)CCC/N=C(\NN=C(N)N)Nc2cc(C(C)=NN=C(N)N)cc(C(C)=NN=C(N)N)c2)NN=C(N)N)cc(C(C)=O)c1.Cl.Cl.Cl.Cl
InChIInChI=1S/C32H50N20O2.4ClH/c1-16(15-42-32(52-50-30(39)40)44-26-13-23(19(4)53)10-24(14-26)20(5)54)7-6-8-41-31(51-49-29(37)38)43-25-11-21(17(2)45-47-27(33)34)9-22(12-25)18(3)46-48-28(35)36;;;;/h9-14,16H,6-8,15H2,1-5H3,(H4,33,34,47)(H4,35,36,48)(H4,37,38,49)(H4,39,40,50)(H2,41,43,51)(H2,42,44,52);4*1H
InChIKeyBLPOYTJXFXERNH-UHFFFAOYSA-N
XLogP0.98
TPSA389.30 Ų
H-Bond Donors12
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.73
LogP ≤ 50.98
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-2-[5-[[(3,5-diacetylanilino)-[2-(diaminomethylidene)hydrazinyl]methylidene]amino]-4-methylpentyl]-3-(diaminomethylideneamino)guanidine;tetrahydrochloride?
The IUPAC name of 1-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-2-[5-[[(3,5-diacetylanilino)-[2-(diaminomethylidene)hydrazinyl]methylidene]amino]-4-methylpentyl]-3-(diaminomethylideneamino)guanidine;tetrahydrochloride (CID 86584540) is 1-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-2-[5-[[(3,5-diacetylanilino)-[2-(diaminomethylidene)hydrazinyl]methylidene]amino]-4-methylpentyl]-3-(diaminomethylideneamino)guanidine;tetrahydrochloride.
What is the SMILES notation for 1-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-2-[5-[[(3,5-diacetylanilino)-[2-(diaminomethylidene)hydrazinyl]methylidene]amino]-4-methylpentyl]-3-(diaminomethylideneamino)guanidine;tetrahydrochloride?
The canonical SMILES for 1-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-2-[5-[[(3,5-diacetylanilino)-[2-(diaminomethylidene)hydrazinyl]methylidene]amino]-4-methylpentyl]-3-(diaminomethylideneamino)guanidine;tetrahydrochloride is CC(=O)c1cc(N/C(=N/CC(C)CCC/N=C(\NN=C(N)N)Nc2cc(C(C)=NN=C(N)N)cc(C(C)=NN=C(N)N)c2)NN=C(N)N)cc(C(C)=O)c1.Cl.Cl.Cl.Cl.
What is the InChIKey of 1-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-2-[5-[[(3,5-diacetylanilino)-[2-(diaminomethylidene)hydrazinyl]methylidene]amino]-4-methylpentyl]-3-(diaminomethylideneamino)guanidine;tetrahydrochloride?
The InChIKey is BLPOYTJXFXERNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50N20O2.4ClH/c1-16(15-42-32(52-50-30(39)40)44-26-13-23(19(4)53)10-24(14-26)20(5)54)7-6-8-41-31(51-49-29(37)38)43-25-11-21(17(2)45-47-27(33)34)9-22(12-25)18(3)46-48-28(35)36;;;;/h9-14,16H,6-8,15H2,1-5H3,(H4,33,34,47)(H4,35,36,48)(H4,37,38,49)(H4,39,40,50)(H2,41,43,51)(H2,42,44,52);4*1H.
What are the key properties of 1-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-2-[5-[[(3,5-diacetylanilino)-[2-(diaminomethylidene)hydrazinyl]methylidene]amino]-4-methylpentyl]-3-(diaminomethylideneamino)guanidine;tetrahydrochloride?
1-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-2-[5-[[(3,5-diacetylanilino)-[2-(diaminomethylidene)hydrazinyl]methylidene]amino]-4-methylpentyl]-3-(diaminomethylideneamino)guanidine;tetrahydrochloride has a molecular weight of 892.73 g/mol, XLogP of 0.98, 16 rotatable bonds, 12 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-2-[5-[[(3,5-diacetylanilino)-[2-(diaminomethylidene)hydrazinyl]methylidene]amino]-4-methylpentyl]-3-(diaminomethylideneamino)guanidine;tetrahydrochloride is sourced from PubChem (CID 86584540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).