ethane;(3Z,5E)-5-ethylidene-4-methyl-3-[(E)-6-methylhept-2-en-4-ylidene]-2,6-bis(prop-1-en-2-yl)-1,7,8,9-tetrahydropyrrolo[3,4-c]isoquinolin-4-ium;propane

C35H59N2+ — CID 164599870

IUPACethane;(3Z,5E)-5-ethylidene-4-methyl-3-[(E)-6-methylhept-2-en-4-ylidene]-2,6-bis(prop-1-en-2-yl)-1,7,8,9-tetrahydropyrrolo[3,4-c]isoquinolin-4-ium;propane
SMILESC=C(C)C1=c2c(c3c([n+](C)/c2=C/C)/C(=C(/C=C/C)CC(C)C)N(C(=C)C)C3)CCC1.CC.CC.CCC
InChIInChI=1S/C28H39N2.C3H8.2C2H6/c1-10-13-21(16-18(3)4)27-28-24(17-30(27)20(7)8)23-15-12-14-22(19(5)6)26(23)25(11-2)29(28)9;1-3-2;2*1-2/h10-11,13,18H,5,7,12,14-17H2,1-4,6,8-9H3;3H2,1-2H3;2*1-2H3/q+1;;;/b13-10+,25-11+,27-21+;;;
InChIKeyLPVCOOUPZTZHQY-SKPWJRCKSA-N
MW507.87 g/mol
LogP8.53
Rot. Bonds5

About ethane;(3Z,5E)-5-ethylidene-4-methyl-3-[(E)-6-methylhept-2-en-4-ylidene]-2,6-bis(prop-1-en-2-yl)-1,7,8,9-tetrahydropyrrolo[3,4-c]isoquinolin-4-ium;propane

ethane;(3Z,5E)-5-ethylidene-4-methyl-3-[(E)-6-methylhept-2-en-4-ylidene]-2,6-bis(prop-1-en-2-yl)-1,7,8,9-tetrahydropyrrolo[3,4-c]isoquinolin-4-ium;propane (PubChem CID 164599870) has the molecular formula C35H59N2+ and a molecular weight of 507.87 g/mol. Its IUPAC name is ethane;(3Z,5E)-5-ethylidene-4-methyl-3-[(E)-6-methylhept-2-en-4-ylidene]-2,6-bis(prop-1-en-2-yl)-1,7,8,9-tetrahydropyrrolo[3,4-c]isoquinolin-4-ium;propane.

Molecular Properties

Compound Nameethane;(3Z,5E)-5-ethylidene-4-methyl-3-[(E)-6-methylhept-2-en-4-ylidene]-2,6-bis(prop-1-en-2-yl)-1,7,8,9-tetrahydropyrrolo[3,4-c]isoquinolin-4-ium;propane
PubChem CID164599870
Molecular FormulaC35H59N2+
Molecular Weight507.87 g/mol
Exact Mass507.47
IUPAC Nameethane;(3Z,5E)-5-ethylidene-4-methyl-3-[(E)-6-methylhept-2-en-4-ylidene]-2,6-bis(prop-1-en-2-yl)-1,7,8,9-tetrahydropyrrolo[3,4-c]isoquinolin-4-ium;propane
SMILESC=C(C)C1=c2c(c3c([n+](C)/c2=C/C)/C(=C(/C=C/C)CC(C)C)N(C(=C)C)C3)CCC1.CC.CC.CCC
InChIInChI=1S/C28H39N2.C3H8.2C2H6/c1-10-13-21(16-18(3)4)27-28-24(17-30(27)20(7)8)23-15-12-14-22(19(5)6)26(23)25(11-2)29(28)9;1-3-2;2*1-2/h10-11,13,18H,5,7,12,14-17H2,1-4,6,8-9H3;3H2,1-2H3;2*1-2H3/q+1;;;/b13-10+,25-11+,27-21+;;;
InChIKeyLPVCOOUPZTZHQY-SKPWJRCKSA-N
XLogP8.53
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.87
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethane;(3Z,5E)-5-ethylidene-4-methyl-3-[(E)-6-methylhept-2-en-4-ylidene]-2,6-bis(prop-1-en-2-yl)-1,7,8,9-tetrahydropyrrolo[3,4-c]isoquinolin-4-ium;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;(3Z,5E)-5-ethylidene-4-methyl-3-[(E)-6-methylhept-2-en-4-ylidene]-2,6-bis(prop-1-en-2-yl)-1,7,8,9-tetrahydropyrrolo[3,4-c]isoquinolin-4-ium;propane?
The IUPAC name of ethane;(3Z,5E)-5-ethylidene-4-methyl-3-[(E)-6-methylhept-2-en-4-ylidene]-2,6-bis(prop-1-en-2-yl)-1,7,8,9-tetrahydropyrrolo[3,4-c]isoquinolin-4-ium;propane (CID 164599870) is ethane;(3Z,5E)-5-ethylidene-4-methyl-3-[(E)-6-methylhept-2-en-4-ylidene]-2,6-bis(prop-1-en-2-yl)-1,7,8,9-tetrahydropyrrolo[3,4-c]isoquinolin-4-ium;propane.
What is the SMILES notation for ethane;(3Z,5E)-5-ethylidene-4-methyl-3-[(E)-6-methylhept-2-en-4-ylidene]-2,6-bis(prop-1-en-2-yl)-1,7,8,9-tetrahydropyrrolo[3,4-c]isoquinolin-4-ium;propane?
The canonical SMILES for ethane;(3Z,5E)-5-ethylidene-4-methyl-3-[(E)-6-methylhept-2-en-4-ylidene]-2,6-bis(prop-1-en-2-yl)-1,7,8,9-tetrahydropyrrolo[3,4-c]isoquinolin-4-ium;propane is C=C(C)C1=c2c(c3c([n+](C)/c2=C/C)/C(=C(/C=C/C)CC(C)C)N(C(=C)C)C3)CCC1.CC.CC.CCC.
What is the InChIKey of ethane;(3Z,5E)-5-ethylidene-4-methyl-3-[(E)-6-methylhept-2-en-4-ylidene]-2,6-bis(prop-1-en-2-yl)-1,7,8,9-tetrahydropyrrolo[3,4-c]isoquinolin-4-ium;propane?
The InChIKey is LPVCOOUPZTZHQY-SKPWJRCKSA-N. The full InChI is InChI=1S/C28H39N2.C3H8.2C2H6/c1-10-13-21(16-18(3)4)27-28-24(17-30(27)20(7)8)23-15-12-14-22(19(5)6)26(23)25(11-2)29(28)9;1-3-2;2*1-2/h10-11,13,18H,5,7,12,14-17H2,1-4,6,8-9H3;3H2,1-2H3;2*1-2H3/q+1;;;/b13-10+,25-11+,27-21+;;;.
What are the key properties of ethane;(3Z,5E)-5-ethylidene-4-methyl-3-[(E)-6-methylhept-2-en-4-ylidene]-2,6-bis(prop-1-en-2-yl)-1,7,8,9-tetrahydropyrrolo[3,4-c]isoquinolin-4-ium;propane?
ethane;(3Z,5E)-5-ethylidene-4-methyl-3-[(E)-6-methylhept-2-en-4-ylidene]-2,6-bis(prop-1-en-2-yl)-1,7,8,9-tetrahydropyrrolo[3,4-c]isoquinolin-4-ium;propane has a molecular weight of 507.87 g/mol, XLogP of 8.53, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z,5E)-5-ethylidene-4-methyl-3-[(E)-6-methylhept-2-en-4-ylidene]-2,6-bis(prop-1-en-2-yl)-1,7,8,9-tetrahydropyrrolo[3,4-c]isoquinolin-4-ium;propane is sourced from PubChem (CID 164599870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).