2-[(4S)-4-amino-13-(diaminomethylideneamino)-5-oxotridecyl]guanidine

C15H33N7O — CID 169491591

IUPAC2-[(4S)-4-amino-13-(diaminomethylideneamino)-5-oxotridecyl]guanidine
SMILESNC(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
LogP-0.06
Rot. Bonds14

About 2-[(4S)-4-amino-13-(diaminomethylideneamino)-5-oxotridecyl]guanidine

2-[(4S)-4-amino-13-(diaminomethylideneamino)-5-oxotridecyl]guanidine (PubChem CID 169491591) has the molecular formula C15H33N7O and a molecular weight of 327.48 g/mol. Its IUPAC name is 2-[(4S)-4-amino-13-(diaminomethylideneamino)-5-oxotridecyl]guanidine.

Molecular Properties

Compound Name2-[(4S)-4-amino-13-(diaminomethylideneamino)-5-oxotridecyl]guanidine
PubChem CID169491591
Molecular FormulaC15H33N7O
Molecular Weight327.48 g/mol
Exact Mass327.27
IUPAC Name2-[(4S)-4-amino-13-(diaminomethylideneamino)-5-oxotridecyl]guanidine
SMILESNC(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
XLogP-0.06
TPSA171.89 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 5-0.06
H-Bond Donors ≤ 55
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 2-[(4S)-4-amino-13-(diaminomethylideneamino)-5-oxotridecyl]guanidine?
The IUPAC name of 2-[(4S)-4-amino-13-(diaminomethylideneamino)-5-oxotridecyl]guanidine (CID 169491591) is 2-[(4S)-4-amino-13-(diaminomethylideneamino)-5-oxotridecyl]guanidine.
What is the SMILES notation for 2-[(4S)-4-amino-13-(diaminomethylideneamino)-5-oxotridecyl]guanidine?
The canonical SMILES for 2-[(4S)-4-amino-13-(diaminomethylideneamino)-5-oxotridecyl]guanidine is NC(N)=NCCCCCCCCC(=O)[C@@H](N)CCCN=C(N)N.
What is the InChIKey of 2-[(4S)-4-amino-13-(diaminomethylideneamino)-5-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 2-[(4S)-4-amino-13-(diaminomethylideneamino)-5-oxotridecyl]guanidine?
2-[(4S)-4-amino-13-(diaminomethylideneamino)-5-oxotridecyl]guanidine has a molecular weight of 327.48 g/mol, XLogP of -0.06, 14 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-amino-13-(diaminomethylideneamino)-5-oxotridecyl]guanidine is sourced from PubChem (CID 169491591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).