2-[(4S,7S)-4,7-diamino-5,6-dioxoundecyl]guanidine

C12H25N5O2 — CID 57122343

IUPAC2-[(4S,7S)-4,7-diamino-5,6-dioxoundecyl]guanidine
SMILESCCCC[C@H](N)C(=O)C(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C12H25N5O2/c1-2-3-5-8(13)10(18)11(19)9(14)6-4-7-17-12(15)16/h8-9H,2-7,13-14H2,1H3,(H4,15,16,17)/t8-,9-/m0/s1
InChIKeyBWGONOHHHCUFEF-IUCAKERBSA-N
MW271.36 g/mol
LogP-0.98
Rot. Bonds10

About 2-[(4S,7S)-4,7-diamino-5,6-dioxoundecyl]guanidine

2-[(4S,7S)-4,7-diamino-5,6-dioxoundecyl]guanidine (PubChem CID 57122343) has the molecular formula C12H25N5O2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-[(4S,7S)-4,7-diamino-5,6-dioxoundecyl]guanidine.

Molecular Properties

Compound Name2-[(4S,7S)-4,7-diamino-5,6-dioxoundecyl]guanidine
PubChem CID57122343
Molecular FormulaC12H25N5O2
Molecular Weight271.36 g/mol
Exact Mass271.20
IUPAC Name2-[(4S,7S)-4,7-diamino-5,6-dioxoundecyl]guanidine
SMILESCCCC[C@H](N)C(=O)C(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C12H25N5O2/c1-2-3-5-8(13)10(18)11(19)9(14)6-4-7-17-12(15)16/h8-9H,2-7,13-14H2,1H3,(H4,15,16,17)/t8-,9-/m0/s1
InChIKeyBWGONOHHHCUFEF-IUCAKERBSA-N
XLogP-0.98
TPSA150.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 5-0.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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,7S)-4,7-diamino-5,6-dioxoundecyl]guanidine?
The IUPAC name of 2-[(4S,7S)-4,7-diamino-5,6-dioxoundecyl]guanidine (CID 57122343) is 2-[(4S,7S)-4,7-diamino-5,6-dioxoundecyl]guanidine.
What is the SMILES notation for 2-[(4S,7S)-4,7-diamino-5,6-dioxoundecyl]guanidine?
The canonical SMILES for 2-[(4S,7S)-4,7-diamino-5,6-dioxoundecyl]guanidine is CCCC[C@H](N)C(=O)C(=O)[C@@H](N)CCCN=C(N)N.
What is the InChIKey of 2-[(4S,7S)-4,7-diamino-5,6-dioxoundecyl]guanidine?
The InChIKey is BWGONOHHHCUFEF-IUCAKERBSA-N. The full InChI is InChI=1S/C12H25N5O2/c1-2-3-5-8(13)10(18)11(19)9(14)6-4-7-17-12(15)16/h8-9H,2-7,13-14H2,1H3,(H4,15,16,17)/t8-,9-/m0/s1.
What are the key properties of 2-[(4S,7S)-4,7-diamino-5,6-dioxoundecyl]guanidine?
2-[(4S,7S)-4,7-diamino-5,6-dioxoundecyl]guanidine has a molecular weight of 271.36 g/mol, XLogP of -0.98, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,7S)-4,7-diamino-5,6-dioxoundecyl]guanidine is sourced from PubChem (CID 57122343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).