ethane;1-[9-ethyl-6-[(2E,4Z)-hexa-2,4-dien-2-yl]-10-methyl-2-methylidene-6,7-dihydrobenzo[a]quinolizin-3-yl]ethenol;propane

C30H43NO — CID 145135902

IUPACethane;1-[9-ethyl-6-[(2E,4Z)-hexa-2,4-dien-2-yl]-10-methyl-2-methylidene-6,7-dihydrobenzo[a]quinolizin-3-yl]ethenol;propane
SMILESC=C(O)C1=CN2C(=CC1=C)c1cc(C)c(CC)cc1CC2/C(C)=C/C=C\C.CC.CCC
InChIInChI=1S/C25H29NO.C3H8.C2H6/c1-7-9-10-16(3)24-14-21-13-20(8-2)17(4)11-22(21)25-12-18(5)23(19(6)27)15-26(24)25;1-3-2;1-2/h7,9-13,15,24,27H,5-6,8,14H2,1-4H3;3H2,1-2H3;1-2H3/b9-7-,16-10+;;
InChIKeyUGRYHXPGRYCFBD-BMPKYXDUSA-N
MW433.68 g/mol
LogP8.62
Rot. Bonds4

About ethane;1-[9-ethyl-6-[(2E,4Z)-hexa-2,4-dien-2-yl]-10-methyl-2-methylidene-6,7-dihydrobenzo[a]quinolizin-3-yl]ethenol;propane

ethane;1-[9-ethyl-6-[(2E,4Z)-hexa-2,4-dien-2-yl]-10-methyl-2-methylidene-6,7-dihydrobenzo[a]quinolizin-3-yl]ethenol;propane (PubChem CID 145135902) has the molecular formula C30H43NO and a molecular weight of 433.68 g/mol. Its IUPAC name is ethane;1-[9-ethyl-6-[(2E,4Z)-hexa-2,4-dien-2-yl]-10-methyl-2-methylidene-6,7-dihydrobenzo[a]quinolizin-3-yl]ethenol;propane.

Molecular Properties

Compound Nameethane;1-[9-ethyl-6-[(2E,4Z)-hexa-2,4-dien-2-yl]-10-methyl-2-methylidene-6,7-dihydrobenzo[a]quinolizin-3-yl]ethenol;propane
PubChem CID145135902
Molecular FormulaC30H43NO
Molecular Weight433.68 g/mol
Exact Mass433.33
IUPAC Nameethane;1-[9-ethyl-6-[(2E,4Z)-hexa-2,4-dien-2-yl]-10-methyl-2-methylidene-6,7-dihydrobenzo[a]quinolizin-3-yl]ethenol;propane
SMILESC=C(O)C1=CN2C(=CC1=C)c1cc(C)c(CC)cc1CC2/C(C)=C/C=C\C.CC.CCC
InChIInChI=1S/C25H29NO.C3H8.C2H6/c1-7-9-10-16(3)24-14-21-13-20(8-2)17(4)11-22(21)25-12-18(5)23(19(6)27)15-26(24)25;1-3-2;1-2/h7,9-13,15,24,27H,5-6,8,14H2,1-4H3;3H2,1-2H3;1-2H3/b9-7-,16-10+;;
InChIKeyUGRYHXPGRYCFBD-BMPKYXDUSA-N
XLogP8.62
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.68
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[9-ethyl-6-[(2E,4Z)-hexa-2,4-dien-2-yl]-10-methyl-2-methylidene-6,7-dihydrobenzo[a]quinolizin-3-yl]ethenol;propane?
The IUPAC name of ethane;1-[9-ethyl-6-[(2E,4Z)-hexa-2,4-dien-2-yl]-10-methyl-2-methylidene-6,7-dihydrobenzo[a]quinolizin-3-yl]ethenol;propane (CID 145135902) is ethane;1-[9-ethyl-6-[(2E,4Z)-hexa-2,4-dien-2-yl]-10-methyl-2-methylidene-6,7-dihydrobenzo[a]quinolizin-3-yl]ethenol;propane.
What is the SMILES notation for ethane;1-[9-ethyl-6-[(2E,4Z)-hexa-2,4-dien-2-yl]-10-methyl-2-methylidene-6,7-dihydrobenzo[a]quinolizin-3-yl]ethenol;propane?
The canonical SMILES for ethane;1-[9-ethyl-6-[(2E,4Z)-hexa-2,4-dien-2-yl]-10-methyl-2-methylidene-6,7-dihydrobenzo[a]quinolizin-3-yl]ethenol;propane is C=C(O)C1=CN2C(=CC1=C)c1cc(C)c(CC)cc1CC2/C(C)=C/C=C\C.CC.CCC.
What is the InChIKey of ethane;1-[9-ethyl-6-[(2E,4Z)-hexa-2,4-dien-2-yl]-10-methyl-2-methylidene-6,7-dihydrobenzo[a]quinolizin-3-yl]ethenol;propane?
The InChIKey is UGRYHXPGRYCFBD-BMPKYXDUSA-N. The full InChI is InChI=1S/C25H29NO.C3H8.C2H6/c1-7-9-10-16(3)24-14-21-13-20(8-2)17(4)11-22(21)25-12-18(5)23(19(6)27)15-26(24)25;1-3-2;1-2/h7,9-13,15,24,27H,5-6,8,14H2,1-4H3;3H2,1-2H3;1-2H3/b9-7-,16-10+;;.
What are the key properties of ethane;1-[9-ethyl-6-[(2E,4Z)-hexa-2,4-dien-2-yl]-10-methyl-2-methylidene-6,7-dihydrobenzo[a]quinolizin-3-yl]ethenol;propane?
ethane;1-[9-ethyl-6-[(2E,4Z)-hexa-2,4-dien-2-yl]-10-methyl-2-methylidene-6,7-dihydrobenzo[a]quinolizin-3-yl]ethenol;propane has a molecular weight of 433.68 g/mol, XLogP of 8.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[9-ethyl-6-[(2E,4Z)-hexa-2,4-dien-2-yl]-10-methyl-2-methylidene-6,7-dihydrobenzo[a]quinolizin-3-yl]ethenol;propane is sourced from PubChem (CID 145135902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).