9-(diaminomethylideneamino)-N-[(4S,5R)-13-(diaminomethylideneamino)-5-hydroxy-1-(methylamino)tridecan-4-yl]nonanamide

C25H54N8O2 — CID 162842198

IUPAC9-(diaminomethylideneamino)-N-[(4S,5R)-13-(diaminomethylideneamino)-5-hydroxy-1-(methylamino)tridecan-4-yl]nonanamide
SMILESCNCCC[C@H](NC(=O)CCCCCCCCN=C(N)N)[C@H](O)CCCCCCCCN=C(N)N
InChIInChI=1S/C25H54N8O2/c1-30-18-14-15-21(22(34)16-10-6-2-4-8-12-19-31-24(26)27)33-23(35)17-11-7-3-5-9-13-20-32-25(28)29/h21-22,30,34H,2-20H2,1H3,(H,33,35)(H4,26,27,31)(H4,28,29,32)/t21-,22+/m0/s1
InChIKeyFGJXIYSNYJVXGB-FCHUYYIVSA-N
MW498.76 g/mol
LogP1.84
Rot. Bonds24

About 9-(diaminomethylideneamino)-N-[(4S,5R)-13-(diaminomethylideneamino)-5-hydroxy-1-(methylamino)tridecan-4-yl]nonanamide

9-(diaminomethylideneamino)-N-[(4S,5R)-13-(diaminomethylideneamino)-5-hydroxy-1-(methylamino)tridecan-4-yl]nonanamide (PubChem CID 162842198) has the molecular formula C25H54N8O2 and a molecular weight of 498.76 g/mol. Its IUPAC name is 9-(diaminomethylideneamino)-N-[(4S,5R)-13-(diaminomethylideneamino)-5-hydroxy-1-(methylamino)tridecan-4-yl]nonanamide.

Molecular Properties

Compound Name9-(diaminomethylideneamino)-N-[(4S,5R)-13-(diaminomethylideneamino)-5-hydroxy-1-(methylamino)tridecan-4-yl]nonanamide
PubChem CID162842198
Molecular FormulaC25H54N8O2
Molecular Weight498.76 g/mol
Exact Mass498.44
IUPAC Name9-(diaminomethylideneamino)-N-[(4S,5R)-13-(diaminomethylideneamino)-5-hydroxy-1-(methylamino)tridecan-4-yl]nonanamide
SMILESCNCCC[C@H](NC(=O)CCCCCCCCN=C(N)N)[C@H](O)CCCCCCCCN=C(N)N
InChIInChI=1S/C25H54N8O2/c1-30-18-14-15-21(22(34)16-10-6-2-4-8-12-19-31-24(26)27)33-23(35)17-11-7-3-5-9-13-20-32-25(28)29/h21-22,30,34H,2-20H2,1H3,(H,33,35)(H4,26,27,31)(H4,28,29,32)/t21-,22+/m0/s1
InChIKeyFGJXIYSNYJVXGB-FCHUYYIVSA-N
XLogP1.84
TPSA190.16 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.76
LogP ≤ 51.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

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'}

Analyze 9-(diaminomethylideneamino)-N-[(4S,5R)-13-(diaminomethylideneamino)-5-hydroxy-1-(methylamino)tridecan-4-yl]nonanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(diaminomethylideneamino)-N-[1-hydroxy-2-[3-(methylamino)propylamino]-2-oxoethyl]heptanamide
CID 90152029
5-(diaminomethylideneamino)-N-methylpentanamide
CID 122591455
N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]dodecanamide
CID 87306993
N-[(4S,5R)-1,5-dihydroxyicosan-4-yl]octadecanamide
CID 101190385
N-[1-(diaminomethylideneamino)-6-oxononan-5-yl]dodecanamide
CID 147790356
N-[6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]octadecanamide;hydrochloride
CID 135364189
N-[(2S)-6-(diaminomethylideneamino)-1-(dodecylamino)-1-oxohexan-2-yl]docosanamide;hydrochloride
CID 135364280
(2S)-5-(diaminomethylideneamino)-2-[5-(diaminomethylideneamino)pentanoylamino]pentanamide
CID 58616882
5-(diaminomethylideneamino)-2-(8,8-dihydroxyoctanoylamino)pentanoic acid
CID 123566302
N-[(2S)-6-(diaminomethylideneamino)-1-(ethylamino)-1-oxohexan-2-yl]dodecanamide
CID 127263390
6-[[N'-[6-(diaminomethylideneamino)hexyl]carbamimidoyl]amino]heptanamide
CID 170367414
N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]undecanamide
CID 155426715

Frequently Asked Questions

What is the IUPAC name of 9-(diaminomethylideneamino)-N-[(4S,5R)-13-(diaminomethylideneamino)-5-hydroxy-1-(methylamino)tridecan-4-yl]nonanamide?
The IUPAC name of 9-(diaminomethylideneamino)-N-[(4S,5R)-13-(diaminomethylideneamino)-5-hydroxy-1-(methylamino)tridecan-4-yl]nonanamide (CID 162842198) is 9-(diaminomethylideneamino)-N-[(4S,5R)-13-(diaminomethylideneamino)-5-hydroxy-1-(methylamino)tridecan-4-yl]nonanamide.
What is the SMILES notation for 9-(diaminomethylideneamino)-N-[(4S,5R)-13-(diaminomethylideneamino)-5-hydroxy-1-(methylamino)tridecan-4-yl]nonanamide?
The canonical SMILES for 9-(diaminomethylideneamino)-N-[(4S,5R)-13-(diaminomethylideneamino)-5-hydroxy-1-(methylamino)tridecan-4-yl]nonanamide is CNCCC[C@H](NC(=O)CCCCCCCCN=C(N)N)[C@H](O)CCCCCCCCN=C(N)N.
What is the InChIKey of 9-(diaminomethylideneamino)-N-[(4S,5R)-13-(diaminomethylideneamino)-5-hydroxy-1-(methylamino)tridecan-4-yl]nonanamide?
The InChIKey is FGJXIYSNYJVXGB-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H54N8O2/c1-30-18-14-15-21(22(34)16-10-6-2-4-8-12-19-31-24(26)27)33-23(35)17-11-7-3-5-9-13-20-32-25(28)29/h21-22,30,34H,2-20H2,1H3,(H,33,35)(H4,26,27,31)(H4,28,29,32)/t21-,22+/m0/s1.
What are the key properties of 9-(diaminomethylideneamino)-N-[(4S,5R)-13-(diaminomethylideneamino)-5-hydroxy-1-(methylamino)tridecan-4-yl]nonanamide?
9-(diaminomethylideneamino)-N-[(4S,5R)-13-(diaminomethylideneamino)-5-hydroxy-1-(methylamino)tridecan-4-yl]nonanamide has a molecular weight of 498.76 g/mol, XLogP of 1.84, 24 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(diaminomethylideneamino)-N-[(4S,5R)-13-(diaminomethylideneamino)-5-hydroxy-1-(methylamino)tridecan-4-yl]nonanamide is sourced from PubChem (CID 162842198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).