ethane;(12S)-N,N,7,7,12,16-hexamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine;methanol;1-(methylamino)ethyl cyanate

C33H65N3O2 — CID 145053615

IUPACethane;(12S)-N,N,7,7,12,16-hexamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine;methanol;1-(methylamino)ethyl cyanate
SMILESCC.CC.CN(C)C1CCC23CC24CCC2(C)CCC[C@@]2(C)C4CCC3C1(C)C.CNC(C)OC#N.CO
InChIInChI=1S/C24H41N.C4H8N2O.2C2H6.CH4O/c1-20(2)17-8-9-18-22(4)12-7-11-21(22,3)14-15-24(18)16-23(17,24)13-10-19(20)25(5)6;1-4(6-2)7-3-5;3*1-2/h17-19H,7-16H2,1-6H3;4,6H,1-2H3;2*1-2H3;2H,1H3/t17?,18?,19?,21?,22-,23?,24?;;;;/m0..../s1
InChIKeyFAORIDAVSXZIRV-BLCROMRHSA-N
MW535.90 g/mol
LogP7.84
Rot. Bonds3

About ethane;(12S)-N,N,7,7,12,16-hexamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine;methanol;1-(methylamino)ethyl cyanate

ethane;(12S)-N,N,7,7,12,16-hexamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine;methanol;1-(methylamino)ethyl cyanate (PubChem CID 145053615) has the molecular formula C33H65N3O2 and a molecular weight of 535.90 g/mol. Its IUPAC name is ethane;(12S)-N,N,7,7,12,16-hexamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine;methanol;1-(methylamino)ethyl cyanate.

Molecular Properties

Compound Nameethane;(12S)-N,N,7,7,12,16-hexamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine;methanol;1-(methylamino)ethyl cyanate
PubChem CID145053615
Molecular FormulaC33H65N3O2
Molecular Weight535.90 g/mol
Exact Mass535.51
IUPAC Nameethane;(12S)-N,N,7,7,12,16-hexamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine;methanol;1-(methylamino)ethyl cyanate
SMILESCC.CC.CN(C)C1CCC23CC24CCC2(C)CCC[C@@]2(C)C4CCC3C1(C)C.CNC(C)OC#N.CO
InChIInChI=1S/C24H41N.C4H8N2O.2C2H6.CH4O/c1-20(2)17-8-9-18-22(4)12-7-11-21(22,3)14-15-24(18)16-23(17,24)13-10-19(20)25(5)6;1-4(6-2)7-3-5;3*1-2/h17-19H,7-16H2,1-6H3;4,6H,1-2H3;2*1-2H3;2H,1H3/t17?,18?,19?,21?,22-,23?,24?;;;;/m0..../s1
InChIKeyFAORIDAVSXZIRV-BLCROMRHSA-N
XLogP7.84
TPSA68.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.90
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethane;(12S)-N,N,7,7,12,16-hexamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine;methanol;1-(methylamino)ethyl cyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;(12S)-N,N,7,7,12,16-hexamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine;methanol;1-(methylamino)ethyl cyanate?
The IUPAC name of ethane;(12S)-N,N,7,7,12,16-hexamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine;methanol;1-(methylamino)ethyl cyanate (CID 145053615) is ethane;(12S)-N,N,7,7,12,16-hexamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine;methanol;1-(methylamino)ethyl cyanate.
What is the SMILES notation for ethane;(12S)-N,N,7,7,12,16-hexamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine;methanol;1-(methylamino)ethyl cyanate?
The canonical SMILES for ethane;(12S)-N,N,7,7,12,16-hexamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine;methanol;1-(methylamino)ethyl cyanate is CC.CC.CN(C)C1CCC23CC24CCC2(C)CCC[C@@]2(C)C4CCC3C1(C)C.CNC(C)OC#N.CO.
What is the InChIKey of ethane;(12S)-N,N,7,7,12,16-hexamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine;methanol;1-(methylamino)ethyl cyanate?
The InChIKey is FAORIDAVSXZIRV-BLCROMRHSA-N. The full InChI is InChI=1S/C24H41N.C4H8N2O.2C2H6.CH4O/c1-20(2)17-8-9-18-22(4)12-7-11-21(22,3)14-15-24(18)16-23(17,24)13-10-19(20)25(5)6;1-4(6-2)7-3-5;3*1-2/h17-19H,7-16H2,1-6H3;4,6H,1-2H3;2*1-2H3;2H,1H3/t17?,18?,19?,21?,22-,23?,24?;;;;/m0..../s1.
What are the key properties of ethane;(12S)-N,N,7,7,12,16-hexamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine;methanol;1-(methylamino)ethyl cyanate?
ethane;(12S)-N,N,7,7,12,16-hexamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine;methanol;1-(methylamino)ethyl cyanate has a molecular weight of 535.90 g/mol, XLogP of 7.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(12S)-N,N,7,7,12,16-hexamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine;methanol;1-(methylamino)ethyl cyanate is sourced from PubChem (CID 145053615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).