1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-7-N'-(3,5-diacetylphenyl)-1-N,7-N-bis(diaminomethylideneamino)heptanediimidamide

C31H46N18O2 — CID 87976735

IUPAC1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-7-N'-(3,5-diacetylphenyl)-1-N,7-N-bis(diaminomethylideneamino)heptanediimidamide
SMILESCC(=O)c1cc(/N=C(/CCCCC/C(=N\c2cc(C(C)=NN=C(N)N)cc(C(C)=NN=C(N)N)c2)NN=C(N)N)NN=C(N)N)cc(C(C)=O)c1
InChIInChI=1S/C31H46N18O2/c1-16(42-46-28(32)33)20-10-21(17(2)43-47-29(34)35)13-24(12-20)40-26(44-48-30(36)37)8-6-5-7-9-27(45-49-31(38)39)41-25-14-22(18(3)50)11-23(15-25)19(4)51/h10-15H,5-9H2,1-4H3,(H,40,44)(H,41,45)(H4,32,33,46)(H4,34,35,47)(H4,36,37,48)(H4,38,39,49)
InChIKeyXUFKDKDQNSGOAE-UHFFFAOYSA-N
MW702.83 g/mol
LogP0.35
Rot. Bonds16

About 1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-7-N'-(3,5-diacetylphenyl)-1-N,7-N-bis(diaminomethylideneamino)heptanediimidamide

1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-7-N'-(3,5-diacetylphenyl)-1-N,7-N-bis(diaminomethylideneamino)heptanediimidamide (PubChem CID 87976735) has the molecular formula C31H46N18O2 and a molecular weight of 702.83 g/mol. Its IUPAC name is 1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-7-N'-(3,5-diacetylphenyl)-1-N,7-N-bis(diaminomethylideneamino)heptanediimidamide.

Molecular Properties

Compound Name1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-7-N'-(3,5-diacetylphenyl)-1-N,7-N-bis(diaminomethylideneamino)heptanediimidamide
PubChem CID87976735
Molecular FormulaC31H46N18O2
Molecular Weight702.83 g/mol
Exact Mass702.41
IUPAC Name1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-7-N'-(3,5-diacetylphenyl)-1-N,7-N-bis(diaminomethylideneamino)heptanediimidamide
SMILESCC(=O)c1cc(/N=C(/CCCCC/C(=N\c2cc(C(C)=NN=C(N)N)cc(C(C)=NN=C(N)N)c2)NN=C(N)N)NN=C(N)N)cc(C(C)=O)c1
InChIInChI=1S/C31H46N18O2/c1-16(42-46-28(32)33)20-10-21(17(2)43-47-29(34)35)13-24(12-20)40-26(44-48-30(36)37)8-6-5-7-9-27(45-49-31(38)39)41-25-14-22(18(3)50)11-23(15-25)19(4)51/h10-15H,5-9H2,1-4H3,(H,40,44)(H,41,45)(H4,32,33,46)(H4,34,35,47)(H4,36,37,48)(H4,38,39,49)
InChIKeyXUFKDKDQNSGOAE-UHFFFAOYSA-N
XLogP0.35
TPSA365.24 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.83
LogP ≤ 50.35
H-Bond Donors ≤ 510
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-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-7-N'-(3,5-diacetylphenyl)-1-N,7-N-bis(diaminomethylideneamino)heptanediimidamide?
The IUPAC name of 1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-7-N'-(3,5-diacetylphenyl)-1-N,7-N-bis(diaminomethylideneamino)heptanediimidamide (CID 87976735) is 1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-7-N'-(3,5-diacetylphenyl)-1-N,7-N-bis(diaminomethylideneamino)heptanediimidamide.
What is the SMILES notation for 1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-7-N'-(3,5-diacetylphenyl)-1-N,7-N-bis(diaminomethylideneamino)heptanediimidamide?
The canonical SMILES for 1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-7-N'-(3,5-diacetylphenyl)-1-N,7-N-bis(diaminomethylideneamino)heptanediimidamide is CC(=O)c1cc(/N=C(/CCCCC/C(=N\c2cc(C(C)=NN=C(N)N)cc(C(C)=NN=C(N)N)c2)NN=C(N)N)NN=C(N)N)cc(C(C)=O)c1.
What is the InChIKey of 1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-7-N'-(3,5-diacetylphenyl)-1-N,7-N-bis(diaminomethylideneamino)heptanediimidamide?
The InChIKey is XUFKDKDQNSGOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N18O2/c1-16(42-46-28(32)33)20-10-21(17(2)43-47-29(34)35)13-24(12-20)40-26(44-48-30(36)37)8-6-5-7-9-27(45-49-31(38)39)41-25-14-22(18(3)50)11-23(15-25)19(4)51/h10-15H,5-9H2,1-4H3,(H,40,44)(H,41,45)(H4,32,33,46)(H4,34,35,47)(H4,36,37,48)(H4,38,39,49).
What are the key properties of 1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-7-N'-(3,5-diacetylphenyl)-1-N,7-N-bis(diaminomethylideneamino)heptanediimidamide?
1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-7-N'-(3,5-diacetylphenyl)-1-N,7-N-bis(diaminomethylideneamino)heptanediimidamide has a molecular weight of 702.83 g/mol, XLogP of 0.35, 16 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-7-N'-(3,5-diacetylphenyl)-1-N,7-N-bis(diaminomethylideneamino)heptanediimidamide is sourced from PubChem (CID 87976735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).