ethane;1-ethyl-7-methoxy-4-methyl-1,2,3,5,6,7,8,9,10,10a-decahydrocycloocta[d]pyridazine;molecular hydrogen

C18H40N2O — CID 154677969

IUPACethane;1-ethyl-7-methoxy-4-methyl-1,2,3,5,6,7,8,9,10,10a-decahydrocycloocta[d]pyridazine;molecular hydrogen
SMILESCC.CC.CCC1NNC(C)=C2CCC(OC)CCCC21.[H][H]
InChIInChI=1S/C14H26N2O.2C2H6.H2/c1-4-14-13-7-5-6-11(17-3)8-9-12(13)10(2)15-16-14;2*1-2;/h11,13-16H,4-9H2,1-3H3;2*1-2H3;1H
InChIKeyVHRCGZONWDZMBA-UHFFFAOYSA-N
MW300.53 g/mol
LogP5.04
Rot. Bonds2

About ethane;1-ethyl-7-methoxy-4-methyl-1,2,3,5,6,7,8,9,10,10a-decahydrocycloocta[d]pyridazine;molecular hydrogen

ethane;1-ethyl-7-methoxy-4-methyl-1,2,3,5,6,7,8,9,10,10a-decahydrocycloocta[d]pyridazine;molecular hydrogen (PubChem CID 154677969) has the molecular formula C18H40N2O and a molecular weight of 300.53 g/mol. Its IUPAC name is ethane;1-ethyl-7-methoxy-4-methyl-1,2,3,5,6,7,8,9,10,10a-decahydrocycloocta[d]pyridazine;molecular hydrogen.

Molecular Properties

Compound Nameethane;1-ethyl-7-methoxy-4-methyl-1,2,3,5,6,7,8,9,10,10a-decahydrocycloocta[d]pyridazine;molecular hydrogen
PubChem CID154677969
Molecular FormulaC18H40N2O
Molecular Weight300.53 g/mol
Exact Mass300.31
IUPAC Nameethane;1-ethyl-7-methoxy-4-methyl-1,2,3,5,6,7,8,9,10,10a-decahydrocycloocta[d]pyridazine;molecular hydrogen
SMILESCC.CC.CCC1NNC(C)=C2CCC(OC)CCCC21.[H][H]
InChIInChI=1S/C14H26N2O.2C2H6.H2/c1-4-14-13-7-5-6-11(17-3)8-9-12(13)10(2)15-16-14;2*1-2;/h11,13-16H,4-9H2,1-3H3;2*1-2H3;1H
InChIKeyVHRCGZONWDZMBA-UHFFFAOYSA-N
XLogP5.04
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.53
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Ethane;7-ethoxy-4-ethyl-1,2,3,5,6,7,8,9,10,10a-decahydrocycloocta[d]pyridazine;molecular hydrogen
CID 154677974
3,4-Diethyl-5-(3-methoxybutyl)-1,2,3,4-tetrahydropyridazine;ethane;molecular hydrogen
CID 154677982
1-[(2Z)-2-(1-aminoethylidene)-5-propan-2-yloxycyclooctyl]-2-methylpropan-1-amine
CID 155056746
1-Ethyl-7-methoxy-4-methyl-1,2,3,5,6,7,8,9,10,10a-decahydrocycloocta[d]pyridazine
CID 154677970
7-Ethoxy-4-ethyl-1,2,3,5,6,7,8,9,10,10a-decahydrocycloocta[d]pyridazine
CID 154677975

Frequently Asked Questions

What is the IUPAC name of ethane;1-ethyl-7-methoxy-4-methyl-1,2,3,5,6,7,8,9,10,10a-decahydrocycloocta[d]pyridazine;molecular hydrogen?
The IUPAC name of ethane;1-ethyl-7-methoxy-4-methyl-1,2,3,5,6,7,8,9,10,10a-decahydrocycloocta[d]pyridazine;molecular hydrogen (CID 154677969) is ethane;1-ethyl-7-methoxy-4-methyl-1,2,3,5,6,7,8,9,10,10a-decahydrocycloocta[d]pyridazine;molecular hydrogen.
What is the SMILES notation for ethane;1-ethyl-7-methoxy-4-methyl-1,2,3,5,6,7,8,9,10,10a-decahydrocycloocta[d]pyridazine;molecular hydrogen?
The canonical SMILES for ethane;1-ethyl-7-methoxy-4-methyl-1,2,3,5,6,7,8,9,10,10a-decahydrocycloocta[d]pyridazine;molecular hydrogen is CC.CC.CCC1NNC(C)=C2CCC(OC)CCCC21.[H][H].
What is the InChIKey of ethane;1-ethyl-7-methoxy-4-methyl-1,2,3,5,6,7,8,9,10,10a-decahydrocycloocta[d]pyridazine;molecular hydrogen?
The InChIKey is VHRCGZONWDZMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O.2C2H6.H2/c1-4-14-13-7-5-6-11(17-3)8-9-12(13)10(2)15-16-14;2*1-2;/h11,13-16H,4-9H2,1-3H3;2*1-2H3;1H.
What are the key properties of ethane;1-ethyl-7-methoxy-4-methyl-1,2,3,5,6,7,8,9,10,10a-decahydrocycloocta[d]pyridazine;molecular hydrogen?
ethane;1-ethyl-7-methoxy-4-methyl-1,2,3,5,6,7,8,9,10,10a-decahydrocycloocta[d]pyridazine;molecular hydrogen has a molecular weight of 300.53 g/mol, XLogP of 5.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethyl-7-methoxy-4-methyl-1,2,3,5,6,7,8,9,10,10a-decahydrocycloocta[d]pyridazine;molecular hydrogen is sourced from PubChem (CID 154677969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).