1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-N-ethylethanimine;ethene;methane

C28H49N — CID 168883802

IUPAC1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-N-ethylethanimine;ethene;methane
SMILESC.C=C.C=C/C=C1/CCC2C(CCC3(C)C(/C(C)=N/CC)CCC23)C1(C)CCC
InChIInChI=1S/C25H41N.C2H4.CH4/c1-7-10-19-11-12-20-22-14-13-21(18(4)26-9-3)25(22,6)17-15-23(20)24(19,5)16-8-2;1-2;/h7,10,20-23H,1,8-9,11-17H2,2-6H3;1-2H2;1H4/b19-10-,26-18+;;
InChIKeyMUWURJQCDNVRPG-LYHCRLMUSA-N
MW399.71 g/mol
LogP8.68
Rot. Bonds5

About 1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-N-ethylethanimine;ethene;methane

1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-N-ethylethanimine;ethene;methane (PubChem CID 168883802) has the molecular formula C28H49N and a molecular weight of 399.71 g/mol. Its IUPAC name is 1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-N-ethylethanimine;ethene;methane.

Molecular Properties

Compound Name1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-N-ethylethanimine;ethene;methane
PubChem CID168883802
Molecular FormulaC28H49N
Molecular Weight399.71 g/mol
Exact Mass399.39
IUPAC Name1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-N-ethylethanimine;ethene;methane
SMILESC.C=C.C=C/C=C1/CCC2C(CCC3(C)C(/C(C)=N/CC)CCC23)C1(C)CCC
InChIInChI=1S/C25H41N.C2H4.CH4/c1-7-10-19-11-12-20-22-14-13-21(18(4)26-9-3)25(22,6)17-15-23(20)24(19,5)16-8-2;1-2;/h7,10,20-23H,1,8-9,11-17H2,2-6H3;1-2H2;1H4/b19-10-,26-18+;;
InChIKeyMUWURJQCDNVRPG-LYHCRLMUSA-N
XLogP8.68
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.71
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-N-ethylethanimine;ethene;methane?
The IUPAC name of 1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-N-ethylethanimine;ethene;methane (CID 168883802) is 1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-N-ethylethanimine;ethene;methane.
What is the SMILES notation for 1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-N-ethylethanimine;ethene;methane?
The canonical SMILES for 1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-N-ethylethanimine;ethene;methane is C.C=C.C=C/C=C1/CCC2C(CCC3(C)C(/C(C)=N/CC)CCC23)C1(C)CCC.
What is the InChIKey of 1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-N-ethylethanimine;ethene;methane?
The InChIKey is MUWURJQCDNVRPG-LYHCRLMUSA-N. The full InChI is InChI=1S/C25H41N.C2H4.CH4/c1-7-10-19-11-12-20-22-14-13-21(18(4)26-9-3)25(22,6)17-15-23(20)24(19,5)16-8-2;1-2;/h7,10,20-23H,1,8-9,11-17H2,2-6H3;1-2H2;1H4/b19-10-,26-18+;;.
What are the key properties of 1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-N-ethylethanimine;ethene;methane?
1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-N-ethylethanimine;ethene;methane has a molecular weight of 399.71 g/mol, XLogP of 8.68, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-N-ethylethanimine;ethene;methane is sourced from PubChem (CID 168883802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).