(4Z,8Z,12Z)-8-ethyl-3,6,7,10,11,14-hexamethylidenehexadeca-4,8,12-triene;N-methyl-N-methylsulfanylmethanamine;propane

C30H49NS — CID 145235020

IUPAC(4Z,8Z,12Z)-8-ethyl-3,6,7,10,11,14-hexamethylidenehexadeca-4,8,12-triene;N-methyl-N-methylsulfanylmethanamine;propane
SMILESC=C(/C=C\C(=C)C(=C)/C=C(/CC)C(=C)C(=C)/C=C\C(=C)CC)CC.CCC.CSN(C)C
InChIInChI=1S/C24H32.C3H9NS.C3H8/c1-10-18(4)13-15-20(6)22(8)17-24(12-3)23(9)21(7)16-14-19(5)11-2;1-4(2)5-3;1-3-2/h13-17H,4-12H2,1-3H3;1-3H3;3H2,1-2H3/b15-13-,16-14-,24-17-;;
InChIKeyFURRVUPUBPFBHZ-VZCJELSHSA-N
MW455.80 g/mol
LogP9.83
Rot. Bonds12

About (4Z,8Z,12Z)-8-ethyl-3,6,7,10,11,14-hexamethylidenehexadeca-4,8,12-triene;N-methyl-N-methylsulfanylmethanamine;propane

(4Z,8Z,12Z)-8-ethyl-3,6,7,10,11,14-hexamethylidenehexadeca-4,8,12-triene;N-methyl-N-methylsulfanylmethanamine;propane (PubChem CID 145235020) has the molecular formula C30H49NS and a molecular weight of 455.80 g/mol. Its IUPAC name is (4Z,8Z,12Z)-8-ethyl-3,6,7,10,11,14-hexamethylidenehexadeca-4,8,12-triene;N-methyl-N-methylsulfanylmethanamine;propane.

Molecular Properties

Compound Name(4Z,8Z,12Z)-8-ethyl-3,6,7,10,11,14-hexamethylidenehexadeca-4,8,12-triene;N-methyl-N-methylsulfanylmethanamine;propane
PubChem CID145235020
Molecular FormulaC30H49NS
Molecular Weight455.80 g/mol
Exact Mass455.36
IUPAC Name(4Z,8Z,12Z)-8-ethyl-3,6,7,10,11,14-hexamethylidenehexadeca-4,8,12-triene;N-methyl-N-methylsulfanylmethanamine;propane
SMILESC=C(/C=C\C(=C)C(=C)/C=C(/CC)C(=C)C(=C)/C=C\C(=C)CC)CC.CCC.CSN(C)C
InChIInChI=1S/C24H32.C3H9NS.C3H8/c1-10-18(4)13-15-20(6)22(8)17-24(12-3)23(9)21(7)16-14-19(5)11-2;1-4(2)5-3;1-3-2/h13-17H,4-12H2,1-3H3;1-3H3;3H2,1-2H3/b15-13-,16-14-,24-17-;;
InChIKeyFURRVUPUBPFBHZ-VZCJELSHSA-N
XLogP9.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.80
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4Z,8Z,12Z)-8-ethyl-3,6,7,10,11,14-hexamethylidenehexadeca-4,8,12-triene;N-methyl-N-methylsulfanylmethanamine;propane with MolForge

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Related Compounds

(4Z,8Z,12Z)-8-ethyl-15,18-dimethyl-3,6,7,10,11,14-hexamethylideneicosa-4,8,12-triene
CID 145235202
(3E,7Z)-4-(methoxymethyl)-2-methyl-5,6,9-trimethylideneundeca-1,3,7-triene
CID 145122159
propane;(3Z,7Z)-5,6,9-trimethylideneundeca-1,3,7-trien-2-ol
CID 142281411
(3Z,7Z)-2-methyl-5,6,9-trimethylideneundeca-1,3,7-triene;propane
CID 144723415
prop-1-ene;(4Z,8Z)-3,6,7,10-tetramethylidenedodeca-4,8-diene
CID 144612607
[(3Z,7Z)-3-[(4Z)-3,6-dimethylideneocta-1,4-dien-2-yl]-9-methyl-5,6-dimethylidenedeca-3,7,9-trienyl] 2-methylprop-2-enoate
CID 145122786
(5Z)-2-fluoro-3,4,7-trimethylidenenona-1,5-diene;hydrofluoride
CID 143773200
(4Z,8Z,12Z)-8,9-difluoro-3,6,7,10,11,14-hexamethylidenehexadeca-4,8,12-triene;ethane
CID 144604196
ethene;(3Z,7Z)-2-methyl-5,6,9-trimethylideneundeca-1,3,7-triene
CID 145059823
(2E,6Z)-2-(1-aminoethenyl)-4,5,8-trimethylidenedeca-2,6-dienal
CID 145060013
(3E,7Z)-5,6,9-trimethylidene-3-(trifluoromethyl)undeca-1,3,7-triene
CID 145480576
(3Z,7Z,11Z)-4-ethyl-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11-tetraene;propane
CID 142281976

Frequently Asked Questions

What is the IUPAC name of (4Z,8Z,12Z)-8-ethyl-3,6,7,10,11,14-hexamethylidenehexadeca-4,8,12-triene;N-methyl-N-methylsulfanylmethanamine;propane?
The IUPAC name of (4Z,8Z,12Z)-8-ethyl-3,6,7,10,11,14-hexamethylidenehexadeca-4,8,12-triene;N-methyl-N-methylsulfanylmethanamine;propane (CID 145235020) is (4Z,8Z,12Z)-8-ethyl-3,6,7,10,11,14-hexamethylidenehexadeca-4,8,12-triene;N-methyl-N-methylsulfanylmethanamine;propane.
What is the SMILES notation for (4Z,8Z,12Z)-8-ethyl-3,6,7,10,11,14-hexamethylidenehexadeca-4,8,12-triene;N-methyl-N-methylsulfanylmethanamine;propane?
The canonical SMILES for (4Z,8Z,12Z)-8-ethyl-3,6,7,10,11,14-hexamethylidenehexadeca-4,8,12-triene;N-methyl-N-methylsulfanylmethanamine;propane is C=C(/C=C\C(=C)C(=C)/C=C(/CC)C(=C)C(=C)/C=C\C(=C)CC)CC.CCC.CSN(C)C.
What is the InChIKey of (4Z,8Z,12Z)-8-ethyl-3,6,7,10,11,14-hexamethylidenehexadeca-4,8,12-triene;N-methyl-N-methylsulfanylmethanamine;propane?
The InChIKey is FURRVUPUBPFBHZ-VZCJELSHSA-N. The full InChI is InChI=1S/C24H32.C3H9NS.C3H8/c1-10-18(4)13-15-20(6)22(8)17-24(12-3)23(9)21(7)16-14-19(5)11-2;1-4(2)5-3;1-3-2/h13-17H,4-12H2,1-3H3;1-3H3;3H2,1-2H3/b15-13-,16-14-,24-17-;;.
What are the key properties of (4Z,8Z,12Z)-8-ethyl-3,6,7,10,11,14-hexamethylidenehexadeca-4,8,12-triene;N-methyl-N-methylsulfanylmethanamine;propane?
(4Z,8Z,12Z)-8-ethyl-3,6,7,10,11,14-hexamethylidenehexadeca-4,8,12-triene;N-methyl-N-methylsulfanylmethanamine;propane has a molecular weight of 455.80 g/mol, XLogP of 9.83, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,8Z,12Z)-8-ethyl-3,6,7,10,11,14-hexamethylidenehexadeca-4,8,12-triene;N-methyl-N-methylsulfanylmethanamine;propane is sourced from PubChem (CID 145235020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).