(1S)-4,17-dimethyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

C18H25NO — CID 88878035

IUPAC(1S)-4,17-dimethyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
SMILESCc1ccc2c(c1)[C@]13CCCCC1C(C2)[N+](C)([O-])CC3
InChIInChI=1S/C18H25NO/c1-13-6-7-14-12-17-15-5-3-4-8-18(15,16(14)11-13)9-10-19(17,2)20/h6-7,11,15,17H,3-5,8-10,12H2,1-2H3/t15?,17?,18-,19?/m0/s1
InChIKeyWBVCDMPEBKLIPZ-BNQPFWKLSA-N
MW271.40 g/mol
LogP3.70
Rot. Bonds

About (1S)-4,17-dimethyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

(1S)-4,17-dimethyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene (PubChem CID 88878035) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is (1S)-4,17-dimethyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene.

Molecular Properties

Compound Name(1S)-4,17-dimethyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
PubChem CID88878035
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name(1S)-4,17-dimethyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
SMILESCc1ccc2c(c1)[C@]13CCCCC1C(C2)[N+](C)([O-])CC3
InChIInChI=1S/C18H25NO/c1-13-6-7-14-12-17-15-5-3-4-8-18(15,16(14)11-13)9-10-19(17,2)20/h6-7,11,15,17H,3-5,8-10,12H2,1-2H3/t15?,17?,18-,19?/m0/s1
InChIKeyWBVCDMPEBKLIPZ-BNQPFWKLSA-N
XLogP3.70
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (1S)-4,17-dimethyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-4,17-dimethyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The IUPAC name of (1S)-4,17-dimethyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene (CID 88878035) is (1S)-4,17-dimethyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene.
What is the SMILES notation for (1S)-4,17-dimethyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The canonical SMILES for (1S)-4,17-dimethyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene is Cc1ccc2c(c1)[C@]13CCCCC1C(C2)[N+](C)([O-])CC3.
What is the InChIKey of (1S)-4,17-dimethyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The InChIKey is WBVCDMPEBKLIPZ-BNQPFWKLSA-N. The full InChI is InChI=1S/C18H25NO/c1-13-6-7-14-12-17-15-5-3-4-8-18(15,16(14)11-13)9-10-19(17,2)20/h6-7,11,15,17H,3-5,8-10,12H2,1-2H3/t15?,17?,18-,19?/m0/s1.
What are the key properties of (1S)-4,17-dimethyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
(1S)-4,17-dimethyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene has a molecular weight of 271.40 g/mol, XLogP of 3.70, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4,17-dimethyl-17-oxido-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene is sourced from PubChem (CID 88878035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).