ethane;(3Z,5Z)-hepta-1,3,5-triene;[(3E,5Z)-hepta-1,3,5-trien-3-yl]-dimethyl-phenyl-λ4-sulfane;(5Z,9Z)-2-methyl-7,8-dimethylidene-18-oxa-2-azatricyclo[9.7.0.012,17]octadeca-1(11),5,9,12,14,16-hexaene

C43H55NOS — CID 144963861

IUPACethane;(3Z,5Z)-hepta-1,3,5-triene;[(3E,5Z)-hepta-1,3,5-trien-3-yl]-dimethyl-phenyl-λ4-sulfane;(5Z,9Z)-2-methyl-7,8-dimethylidene-18-oxa-2-azatricyclo[9.7.0.012,17]octadeca-1(11),5,9,12,14,16-hexaene
SMILESC=C/C(=C\C=C/C)S(C)(C)c1ccccc1.C=C/C=C\C=C/C.C=C1/C=C\CCN(C)c2oc3ccccc3c2/C=C\C1=C.CC
InChIInChI=1S/C19H19NO.C15H20S.C7H10.C2H6/c1-14-8-6-7-13-20(3)19-17(12-11-15(14)2)16-9-4-5-10-18(16)21-19;1-5-7-11-14(6-2)16(3,4)15-12-9-8-10-13-15;1-3-5-7-6-4-2;1-2/h4-6,8-12H,1-2,7,13H2,3H3;5-13H,2H2,1,3-4H3;3-7H,1H2,2H3;1-2H3/b8-6-,12-11-;7-5-,14-11+;6-4-,7-5-;
InChIKeyQYZUVAMUZSXIAN-UMHMNOAQSA-N
MW633.99 g/mol
LogP13.04
Rot. Bonds6

About ethane;(3Z,5Z)-hepta-1,3,5-triene;[(3E,5Z)-hepta-1,3,5-trien-3-yl]-dimethyl-phenyl-λ4-sulfane;(5Z,9Z)-2-methyl-7,8-dimethylidene-18-oxa-2-azatricyclo[9.7.0.012,17]octadeca-1(11),5,9,12,14,16-hexaene

ethane;(3Z,5Z)-hepta-1,3,5-triene;[(3E,5Z)-hepta-1,3,5-trien-3-yl]-dimethyl-phenyl-λ4-sulfane;(5Z,9Z)-2-methyl-7,8-dimethylidene-18-oxa-2-azatricyclo[9.7.0.012,17]octadeca-1(11),5,9,12,14,16-hexaene (PubChem CID 144963861) has the molecular formula C43H55NOS and a molecular weight of 633.99 g/mol. Its IUPAC name is ethane;(3Z,5Z)-hepta-1,3,5-triene;[(3E,5Z)-hepta-1,3,5-trien-3-yl]-dimethyl-phenyl-λ4-sulfane;(5Z,9Z)-2-methyl-7,8-dimethylidene-18-oxa-2-azatricyclo[9.7.0.012,17]octadeca-1(11),5,9,12,14,16-hexaene.

Molecular Properties

Compound Nameethane;(3Z,5Z)-hepta-1,3,5-triene;[(3E,5Z)-hepta-1,3,5-trien-3-yl]-dimethyl-phenyl-λ4-sulfane;(5Z,9Z)-2-methyl-7,8-dimethylidene-18-oxa-2-azatricyclo[9.7.0.012,17]octadeca-1(11),5,9,12,14,16-hexaene
PubChem CID144963861
Molecular FormulaC43H55NOS
Molecular Weight633.99 g/mol
Exact Mass633.40
IUPAC Nameethane;(3Z,5Z)-hepta-1,3,5-triene;[(3E,5Z)-hepta-1,3,5-trien-3-yl]-dimethyl-phenyl-λ4-sulfane;(5Z,9Z)-2-methyl-7,8-dimethylidene-18-oxa-2-azatricyclo[9.7.0.012,17]octadeca-1(11),5,9,12,14,16-hexaene
SMILESC=C/C(=C\C=C/C)S(C)(C)c1ccccc1.C=C/C=C\C=C/C.C=C1/C=C\CCN(C)c2oc3ccccc3c2/C=C\C1=C.CC
InChIInChI=1S/C19H19NO.C15H20S.C7H10.C2H6/c1-14-8-6-7-13-20(3)19-17(12-11-15(14)2)16-9-4-5-10-18(16)21-19;1-5-7-11-14(6-2)16(3,4)15-12-9-8-10-13-15;1-3-5-7-6-4-2;1-2/h4-6,8-12H,1-2,7,13H2,3H3;5-13H,2H2,1,3-4H3;3-7H,1H2,2H3;1-2H3/b8-6-,12-11-;7-5-,14-11+;6-4-,7-5-;
InChIKeyQYZUVAMUZSXIAN-UMHMNOAQSA-N
XLogP13.04
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.99
LogP ≤ 513.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;(3Z,5Z)-hepta-1,3,5-triene;[(3E,5Z)-hepta-1,3,5-trien-3-yl]-dimethyl-phenyl-λ4-sulfane;(5Z,9Z)-2-methyl-7,8-dimethylidene-18-oxa-2-azatricyclo[9.7.0.012,17]octadeca-1(11),5,9,12,14,16-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;(3Z,5Z)-hepta-1,3,5-triene;[(3E,5Z)-hepta-1,3,5-trien-3-yl]-dimethyl-phenyl-λ4-sulfane;(5Z,9Z)-2-methyl-7,8-dimethylidene-18-oxa-2-azatricyclo[9.7.0.012,17]octadeca-1(11),5,9,12,14,16-hexaene?
The IUPAC name of ethane;(3Z,5Z)-hepta-1,3,5-triene;[(3E,5Z)-hepta-1,3,5-trien-3-yl]-dimethyl-phenyl-λ4-sulfane;(5Z,9Z)-2-methyl-7,8-dimethylidene-18-oxa-2-azatricyclo[9.7.0.012,17]octadeca-1(11),5,9,12,14,16-hexaene (CID 144963861) is ethane;(3Z,5Z)-hepta-1,3,5-triene;[(3E,5Z)-hepta-1,3,5-trien-3-yl]-dimethyl-phenyl-λ4-sulfane;(5Z,9Z)-2-methyl-7,8-dimethylidene-18-oxa-2-azatricyclo[9.7.0.012,17]octadeca-1(11),5,9,12,14,16-hexaene.
What is the SMILES notation for ethane;(3Z,5Z)-hepta-1,3,5-triene;[(3E,5Z)-hepta-1,3,5-trien-3-yl]-dimethyl-phenyl-λ4-sulfane;(5Z,9Z)-2-methyl-7,8-dimethylidene-18-oxa-2-azatricyclo[9.7.0.012,17]octadeca-1(11),5,9,12,14,16-hexaene?
The canonical SMILES for ethane;(3Z,5Z)-hepta-1,3,5-triene;[(3E,5Z)-hepta-1,3,5-trien-3-yl]-dimethyl-phenyl-λ4-sulfane;(5Z,9Z)-2-methyl-7,8-dimethylidene-18-oxa-2-azatricyclo[9.7.0.012,17]octadeca-1(11),5,9,12,14,16-hexaene is C=C/C(=C\C=C/C)S(C)(C)c1ccccc1.C=C/C=C\C=C/C.C=C1/C=C\CCN(C)c2oc3ccccc3c2/C=C\C1=C.CC.
What is the InChIKey of ethane;(3Z,5Z)-hepta-1,3,5-triene;[(3E,5Z)-hepta-1,3,5-trien-3-yl]-dimethyl-phenyl-λ4-sulfane;(5Z,9Z)-2-methyl-7,8-dimethylidene-18-oxa-2-azatricyclo[9.7.0.012,17]octadeca-1(11),5,9,12,14,16-hexaene?
The InChIKey is QYZUVAMUZSXIAN-UMHMNOAQSA-N. The full InChI is InChI=1S/C19H19NO.C15H20S.C7H10.C2H6/c1-14-8-6-7-13-20(3)19-17(12-11-15(14)2)16-9-4-5-10-18(16)21-19;1-5-7-11-14(6-2)16(3,4)15-12-9-8-10-13-15;1-3-5-7-6-4-2;1-2/h4-6,8-12H,1-2,7,13H2,3H3;5-13H,2H2,1,3-4H3;3-7H,1H2,2H3;1-2H3/b8-6-,12-11-;7-5-,14-11+;6-4-,7-5-;.
What are the key properties of ethane;(3Z,5Z)-hepta-1,3,5-triene;[(3E,5Z)-hepta-1,3,5-trien-3-yl]-dimethyl-phenyl-λ4-sulfane;(5Z,9Z)-2-methyl-7,8-dimethylidene-18-oxa-2-azatricyclo[9.7.0.012,17]octadeca-1(11),5,9,12,14,16-hexaene?
ethane;(3Z,5Z)-hepta-1,3,5-triene;[(3E,5Z)-hepta-1,3,5-trien-3-yl]-dimethyl-phenyl-λ4-sulfane;(5Z,9Z)-2-methyl-7,8-dimethylidene-18-oxa-2-azatricyclo[9.7.0.012,17]octadeca-1(11),5,9,12,14,16-hexaene has a molecular weight of 633.99 g/mol, XLogP of 13.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z,5Z)-hepta-1,3,5-triene;[(3E,5Z)-hepta-1,3,5-trien-3-yl]-dimethyl-phenyl-λ4-sulfane;(5Z,9Z)-2-methyl-7,8-dimethylidene-18-oxa-2-azatricyclo[9.7.0.012,17]octadeca-1(11),5,9,12,14,16-hexaene is sourced from PubChem (CID 144963861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).