[3-aminosulfanyl-7-(cyclohexanecarbonylamino)-4-oxohept-2-en-2-yl]azanium

C14H26N3O2S+ — CID 163905589

IUPAC[3-aminosulfanyl-7-(cyclohexanecarbonylamino)-4-oxohept-2-en-2-yl]azanium
SMILESCC([NH3+])=C(SN)C(=O)CCCNC(=O)C1CCCCC1
InChIInChI=1S/C14H25N3O2S/c1-10(15)13(20-16)12(18)8-5-9-17-14(19)11-6-3-2-4-7-11/h11H,2-9,15-16H2,1H3,(H,17,19)/p+1
InChIKeyQNPOQXLRWJRMHC-UHFFFAOYSA-O
MW300.45 g/mol
LogP1.11
Rot. Bonds7

About [3-aminosulfanyl-7-(cyclohexanecarbonylamino)-4-oxohept-2-en-2-yl]azanium

[3-aminosulfanyl-7-(cyclohexanecarbonylamino)-4-oxohept-2-en-2-yl]azanium (PubChem CID 163905589) has the molecular formula C14H26N3O2S+ and a molecular weight of 300.45 g/mol. Its IUPAC name is [3-aminosulfanyl-7-(cyclohexanecarbonylamino)-4-oxohept-2-en-2-yl]azanium.

Molecular Properties

Compound Name[3-aminosulfanyl-7-(cyclohexanecarbonylamino)-4-oxohept-2-en-2-yl]azanium
PubChem CID163905589
Molecular FormulaC14H26N3O2S+
Molecular Weight300.45 g/mol
Exact Mass300.17
IUPAC Name[3-aminosulfanyl-7-(cyclohexanecarbonylamino)-4-oxohept-2-en-2-yl]azanium
SMILESCC([NH3+])=C(SN)C(=O)CCCNC(=O)C1CCCCC1
InChIInChI=1S/C14H25N3O2S/c1-10(15)13(20-16)12(18)8-5-9-17-14(19)11-6-3-2-4-7-11/h11H,2-9,15-16H2,1H3,(H,17,19)/p+1
InChIKeyQNPOQXLRWJRMHC-UHFFFAOYSA-O
XLogP1.11
TPSA99.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-4-[(2-methyl-3-oxocyclopenten-1-yl)amino]cyclohexane-1-carboxamide
CID 121470826
N-(6-amino-5-aminosulfanyl-4-oxohept-5-enyl)cyclohexanecarboxamide
CID 163905590

Frequently Asked Questions

What is the IUPAC name of [3-aminosulfanyl-7-(cyclohexanecarbonylamino)-4-oxohept-2-en-2-yl]azanium?
The IUPAC name of [3-aminosulfanyl-7-(cyclohexanecarbonylamino)-4-oxohept-2-en-2-yl]azanium (CID 163905589) is [3-aminosulfanyl-7-(cyclohexanecarbonylamino)-4-oxohept-2-en-2-yl]azanium.
What is the SMILES notation for [3-aminosulfanyl-7-(cyclohexanecarbonylamino)-4-oxohept-2-en-2-yl]azanium?
The canonical SMILES for [3-aminosulfanyl-7-(cyclohexanecarbonylamino)-4-oxohept-2-en-2-yl]azanium is CC([NH3+])=C(SN)C(=O)CCCNC(=O)C1CCCCC1.
What is the InChIKey of [3-aminosulfanyl-7-(cyclohexanecarbonylamino)-4-oxohept-2-en-2-yl]azanium?
The InChIKey is QNPOQXLRWJRMHC-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H25N3O2S/c1-10(15)13(20-16)12(18)8-5-9-17-14(19)11-6-3-2-4-7-11/h11H,2-9,15-16H2,1H3,(H,17,19)/p+1.
What are the key properties of [3-aminosulfanyl-7-(cyclohexanecarbonylamino)-4-oxohept-2-en-2-yl]azanium?
[3-aminosulfanyl-7-(cyclohexanecarbonylamino)-4-oxohept-2-en-2-yl]azanium has a molecular weight of 300.45 g/mol, XLogP of 1.11, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-aminosulfanyl-7-(cyclohexanecarbonylamino)-4-oxohept-2-en-2-yl]azanium is sourced from PubChem (CID 163905589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).