1-[(10S)-10-amino-13-(diaminomethylideneamino)-9-oxotridecyl]guanidine

C15H33N7O — CID 176529826

IUPAC1-[(10S)-10-amino-13-(diaminomethylideneamino)-9-oxotridecyl]guanidine
SMILES[H]/N=C(\N)NCCCCCCCCC(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C15H33N7O/c16-12(8-7-11-22-15(19)20)13(23)9-5-3-1-2-4-6-10-21-14(17)18/h12H,1-11,16H2,(H4,17,18,21)(H4,19,20,22)/t12-/m0/s1
InChIKeyYLKMPCDZOHNNJU-LBPRGKRZSA-N
MW327.48 g/mol
LogP0.15
Rot. Bonds14

About 1-[(10S)-10-amino-13-(diaminomethylideneamino)-9-oxotridecyl]guanidine

1-[(10S)-10-amino-13-(diaminomethylideneamino)-9-oxotridecyl]guanidine (PubChem CID 176529826) has the molecular formula C15H33N7O and a molecular weight of 327.48 g/mol. Its IUPAC name is 1-[(10S)-10-amino-13-(diaminomethylideneamino)-9-oxotridecyl]guanidine.

Molecular Properties

Compound Name1-[(10S)-10-amino-13-(diaminomethylideneamino)-9-oxotridecyl]guanidine
PubChem CID176529826
Molecular FormulaC15H33N7O
Molecular Weight327.48 g/mol
Exact Mass327.27
IUPAC Name1-[(10S)-10-amino-13-(diaminomethylideneamino)-9-oxotridecyl]guanidine
SMILES[H]/N=C(\N)NCCCCCCCCC(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C15H33N7O/c16-12(8-7-11-22-15(19)20)13(23)9-5-3-1-2-4-6-10-21-14(17)18/h12H,1-11,16H2,(H4,17,18,21)(H4,19,20,22)/t12-/m0/s1
InChIKeyYLKMPCDZOHNNJU-LBPRGKRZSA-N
XLogP0.15
TPSA169.39 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.48
LogP ≤ 50.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(10S)-10-amino-13-(diaminomethylideneamino)-9-oxotridecyl]guanidine?
The IUPAC name of 1-[(10S)-10-amino-13-(diaminomethylideneamino)-9-oxotridecyl]guanidine (CID 176529826) is 1-[(10S)-10-amino-13-(diaminomethylideneamino)-9-oxotridecyl]guanidine.
What is the SMILES notation for 1-[(10S)-10-amino-13-(diaminomethylideneamino)-9-oxotridecyl]guanidine?
The canonical SMILES for 1-[(10S)-10-amino-13-(diaminomethylideneamino)-9-oxotridecyl]guanidine is [H]/N=C(\N)NCCCCCCCCC(=O)[C@@H](N)CCCN=C(N)N.
What is the InChIKey of 1-[(10S)-10-amino-13-(diaminomethylideneamino)-9-oxotridecyl]guanidine?
The InChIKey is YLKMPCDZOHNNJU-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H33N7O/c16-12(8-7-11-22-15(19)20)13(23)9-5-3-1-2-4-6-10-21-14(17)18/h12H,1-11,16H2,(H4,17,18,21)(H4,19,20,22)/t12-/m0/s1.
What are the key properties of 1-[(10S)-10-amino-13-(diaminomethylideneamino)-9-oxotridecyl]guanidine?
1-[(10S)-10-amino-13-(diaminomethylideneamino)-9-oxotridecyl]guanidine has a molecular weight of 327.48 g/mol, XLogP of 0.15, 14 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(10S)-10-amino-13-(diaminomethylideneamino)-9-oxotridecyl]guanidine is sourced from PubChem (CID 176529826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).