10-azido-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]decanamide

C22H36N12O — CID 86300974

IUPAC10-azido-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]decanamide
SMILESC/C(=N/N=C(N)N)c1cc(NC(=O)CCCCCCCCCN=[N+]=[N-])cc(/C(C)=N/N=C(N)N)c1
InChIInChI=1S/C22H36N12O/c1-15(30-32-21(23)24)17-12-18(16(2)31-33-22(25)26)14-19(13-17)29-20(35)10-8-6-4-3-5-7-9-11-28-34-27/h12-14H,3-11H2,1-2H3,(H,29,35)(H4,23,24,32)(H4,25,26,33)/b30-15-,31-16+
InChIKeyREGIEESXAJOZFR-IOMVTZLUSA-N
MW484.61 g/mol
LogP3.05
Rot. Bonds15

About 10-azido-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]decanamide

10-azido-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]decanamide (PubChem CID 86300974) has the molecular formula C22H36N12O and a molecular weight of 484.61 g/mol. Its IUPAC name is 10-azido-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]decanamide.

Molecular Properties

Compound Name10-azido-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]decanamide
PubChem CID86300974
Molecular FormulaC22H36N12O
Molecular Weight484.61 g/mol
Exact Mass484.31
IUPAC Name10-azido-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]decanamide
SMILESC/C(=N/N=C(N)N)c1cc(NC(=O)CCCCCCCCCN=[N+]=[N-])cc(/C(C)=N/N=C(N)N)c1
InChIInChI=1S/C22H36N12O/c1-15(30-32-21(23)24)17-12-18(16(2)31-33-22(25)26)14-19(13-17)29-20(35)10-8-6-4-3-5-7-9-11-28-34-27/h12-14H,3-11H2,1-2H3,(H,29,35)(H4,23,24,32)(H4,25,26,33)/b30-15-,31-16+
InChIKeyREGIEESXAJOZFR-IOMVTZLUSA-N
XLogP3.05
TPSA231.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.61
LogP ≤ 53.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N'-[3-acetyl-5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-N-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]decanediamide;N-[3-acetyl-5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-N'-(3,5-diacetylphenyl)decanediamide;N,N'-bis(3,5-diacetylphenyl)decanediamide
CID 172953339
N-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]decanamide;N-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]formamide
CID 143363498
N-[3,5-bis[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]acetamide;hydrochloride
CID 45265177
N'-[3-[N-(2-aminoprop-2-enyl)-C-methylcarbonimidoyl]-5-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[1-[2-(diaminomethylidene)hydrazinyl]ethyl]phenyl]decanediamide
CID 172923908
N'-(3,5-diacetylphenyl)dodecanediamide
CID 67588314
N'-(3,5-diacetylphenyl)nonanediamide
CID 67588670
N,N'-bis(3,5-diacetylphenyl)octanediamide
CID 15541279
6-azido-N-(4-ethoxyphenyl)hexanamide
CID 42612189
4-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-N-[4-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]anilino]-4-oxobutyl]benzamide
CID 10140542
6-azido-N-methylhexanamide
CID 130188396
4-azido-N-(3-methylphenyl)butanamide
CID 61373304
9-azido-N-(4-phenoxyphenyl)nonanamide
CID 44817916

Frequently Asked Questions

What is the IUPAC name of 10-azido-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]decanamide?
The IUPAC name of 10-azido-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]decanamide (CID 86300974) is 10-azido-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]decanamide.
What is the SMILES notation for 10-azido-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]decanamide?
The canonical SMILES for 10-azido-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]decanamide is C/C(=N/N=C(N)N)c1cc(NC(=O)CCCCCCCCCN=[N+]=[N-])cc(/C(C)=N/N=C(N)N)c1.
What is the InChIKey of 10-azido-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]decanamide?
The InChIKey is REGIEESXAJOZFR-IOMVTZLUSA-N. The full InChI is InChI=1S/C22H36N12O/c1-15(30-32-21(23)24)17-12-18(16(2)31-33-22(25)26)14-19(13-17)29-20(35)10-8-6-4-3-5-7-9-11-28-34-27/h12-14H,3-11H2,1-2H3,(H,29,35)(H4,23,24,32)(H4,25,26,33)/b30-15-,31-16+.
What are the key properties of 10-azido-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]decanamide?
10-azido-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]decanamide has a molecular weight of 484.61 g/mol, XLogP of 3.05, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-azido-N-[3-[(E)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]-5-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]decanamide is sourced from PubChem (CID 86300974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).