(1Z,3E,5E,7E,12E,16E)-9-but-3-enyl-21-tert-butyl-15-ethenyl-20-ethyl-3,4,5,6,8,10,13,14,16,19-decamethyl-11-methylidene-7-prop-2-enyl-21-azoniabicyclo[16.2.1]henicosa-1,3,5,7,12,16,18(21),19-octaene

C46H68N+ — CID 154658445

IUPAC(1Z,3E,5E,7E,12E,16E)-9-but-3-enyl-21-tert-butyl-15-ethenyl-20-ethyl-3,4,5,6,8,10,13,14,16,19-decamethyl-11-methylidene-7-prop-2-enyl-21-azoniabicyclo[16.2.1]henicosa-1,3,5,7,12,16,18(21),19-octaene
SMILESC=CCCC1/C(C)=C(CC=C)/C(C)=C(C)/C(C)=C(C)/C=C2/C(CC)=C(C)C(=[N+]2C(C)(C)C)/C=C(\C)C(C=C)C(C)/C(C)=C/C(=C)C1C
InChIInChI=1S/C46H68N/c1-19-23-25-43-35(11)30(6)26-29(5)34(10)40(21-3)32(8)28-44-39(15)41(22-4)45(47(44)46(16,17)18)27-31(7)33(9)36(12)37(13)42(24-20-2)38(43)14/h19-21,26-28,34-35,40,43H,1-3,6,22-25H2,4-5,7-18H3/q+1/b29-26+,32-28+,33-31+,37-36+,42-38+,45-27-
InChIKeyJCRVMYFYOGBIJY-XLXPPHIPSA-N
MW635.06 g/mol
LogP13.55
Rot. Bonds7

About (1Z,3E,5E,7E,12E,16E)-9-but-3-enyl-21-tert-butyl-15-ethenyl-20-ethyl-3,4,5,6,8,10,13,14,16,19-decamethyl-11-methylidene-7-prop-2-enyl-21-azoniabicyclo[16.2.1]henicosa-1,3,5,7,12,16,18(21),19-octaene

(1Z,3E,5E,7E,12E,16E)-9-but-3-enyl-21-tert-butyl-15-ethenyl-20-ethyl-3,4,5,6,8,10,13,14,16,19-decamethyl-11-methylidene-7-prop-2-enyl-21-azoniabicyclo[16.2.1]henicosa-1,3,5,7,12,16,18(21),19-octaene (PubChem CID 154658445) has the molecular formula C46H68N+ and a molecular weight of 635.06 g/mol. Its IUPAC name is (1Z,3E,5E,7E,12E,16E)-9-but-3-enyl-21-tert-butyl-15-ethenyl-20-ethyl-3,4,5,6,8,10,13,14,16,19-decamethyl-11-methylidene-7-prop-2-enyl-21-azoniabicyclo[16.2.1]henicosa-1,3,5,7,12,16,18(21),19-octaene.

Molecular Properties

Compound Name(1Z,3E,5E,7E,12E,16E)-9-but-3-enyl-21-tert-butyl-15-ethenyl-20-ethyl-3,4,5,6,8,10,13,14,16,19-decamethyl-11-methylidene-7-prop-2-enyl-21-azoniabicyclo[16.2.1]henicosa-1,3,5,7,12,16,18(21),19-octaene
PubChem CID154658445
Molecular FormulaC46H68N+
Molecular Weight635.06 g/mol
Exact Mass634.53
IUPAC Name(1Z,3E,5E,7E,12E,16E)-9-but-3-enyl-21-tert-butyl-15-ethenyl-20-ethyl-3,4,5,6,8,10,13,14,16,19-decamethyl-11-methylidene-7-prop-2-enyl-21-azoniabicyclo[16.2.1]henicosa-1,3,5,7,12,16,18(21),19-octaene
SMILESC=CCCC1/C(C)=C(CC=C)/C(C)=C(C)/C(C)=C(C)/C=C2/C(CC)=C(C)C(=[N+]2C(C)(C)C)/C=C(\C)C(C=C)C(C)/C(C)=C/C(=C)C1C
InChIInChI=1S/C46H68N/c1-19-23-25-43-35(11)30(6)26-29(5)34(10)40(21-3)32(8)28-44-39(15)41(22-4)45(47(44)46(16,17)18)27-31(7)33(9)36(12)37(13)42(24-20-2)38(43)14/h19-21,26-28,34-35,40,43H,1-3,6,22-25H2,4-5,7-18H3/q+1/b29-26+,32-28+,33-31+,37-36+,42-38+,45-27-
InChIKeyJCRVMYFYOGBIJY-XLXPPHIPSA-N
XLogP13.55
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.06
LogP ≤ 513.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1Z,3E,5E,7E,12E,16E)-9-but-3-enyl-21-tert-butyl-15-ethenyl-20-ethyl-3,4,5,6,8,10,13,14,16,19-decamethyl-11-methylidene-7-prop-2-enyl-21-azoniabicyclo[16.2.1]henicosa-1,3,5,7,12,16,18(21),19-octaene with MolForge

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Related Compounds

2,2-Diethyl-1-(5-ethylocta-2,6-dien-2-yl)-6-methyl-3,5-dimethylidene-4-prop-2-enylidenepyridin-1-ium
CID 123737759
(E)-5-cyclopenta-1,3-dien-1-yl-N-[(2Z,7Z)-5-ethenyl-4,6-dimethylnona-2,7-dien-3-yl]hept-5-en-2-imine
CID 126661368
ethane;2-[(3Z,5Z)-3-ethenyl-6-methylocta-3,5-dienyl]-5-[(E)-10-ethyl-8-methylidene-7-propan-2-ylidenetetradec-5-en-5-yl]-3H-pyrrole
CID 142919778
butane;(1Z,3E,5E,7E,12E,16E)-9-but-3-enyl-21-tert-butyl-15-ethenyl-20-ethyl-3,4,5,6,8,10,13,14,16,19-decamethyl-11-methylidene-7-prop-2-enyl-21-azoniabicyclo[16.2.1]henicosa-1,3,5,7,12,16,18(21),19-octaene;2,2-dimethylbutane;ethane;methanamine;propane;prop-1-ene
CID 154658444
(3Z,5Z)-2-butan-2-yl-N-cyclopenta-1,4-dien-1-yl-1-(5-methylcyclohepta-1,3,6-trien-1-yl)hepta-3,5-dien-1-imine
CID 167132004
N-[(1Z,3E)-1-[7-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]-3,4-dimethyl-4,5-dihydro-3H-azepin-2-yl]penta-1,3-dien-3-yl]-2-methyl-N-propylhexan-1-amine
CID 170021584
2-[(3Z,5Z)-3-ethenyl-6-methylocta-3,5-dienyl]-5-[(E)-10-ethyl-8-methylidene-7-propan-2-ylidenetetradec-5-en-5-yl]-3H-pyrrole
CID 142919779
N-[(3E,5E)-5-ethyl-3-methylocta-3,5,7-trien-4-yl]-2-methyl-1-(6-methylcyclohexa-1,5-dien-1-yl)butan-1-imine
CID 144989008

Frequently Asked Questions

What is the IUPAC name of (1Z,3E,5E,7E,12E,16E)-9-but-3-enyl-21-tert-butyl-15-ethenyl-20-ethyl-3,4,5,6,8,10,13,14,16,19-decamethyl-11-methylidene-7-prop-2-enyl-21-azoniabicyclo[16.2.1]henicosa-1,3,5,7,12,16,18(21),19-octaene?
The IUPAC name of (1Z,3E,5E,7E,12E,16E)-9-but-3-enyl-21-tert-butyl-15-ethenyl-20-ethyl-3,4,5,6,8,10,13,14,16,19-decamethyl-11-methylidene-7-prop-2-enyl-21-azoniabicyclo[16.2.1]henicosa-1,3,5,7,12,16,18(21),19-octaene (CID 154658445) is (1Z,3E,5E,7E,12E,16E)-9-but-3-enyl-21-tert-butyl-15-ethenyl-20-ethyl-3,4,5,6,8,10,13,14,16,19-decamethyl-11-methylidene-7-prop-2-enyl-21-azoniabicyclo[16.2.1]henicosa-1,3,5,7,12,16,18(21),19-octaene.
What is the SMILES notation for (1Z,3E,5E,7E,12E,16E)-9-but-3-enyl-21-tert-butyl-15-ethenyl-20-ethyl-3,4,5,6,8,10,13,14,16,19-decamethyl-11-methylidene-7-prop-2-enyl-21-azoniabicyclo[16.2.1]henicosa-1,3,5,7,12,16,18(21),19-octaene?
The canonical SMILES for (1Z,3E,5E,7E,12E,16E)-9-but-3-enyl-21-tert-butyl-15-ethenyl-20-ethyl-3,4,5,6,8,10,13,14,16,19-decamethyl-11-methylidene-7-prop-2-enyl-21-azoniabicyclo[16.2.1]henicosa-1,3,5,7,12,16,18(21),19-octaene is C=CCCC1/C(C)=C(CC=C)/C(C)=C(C)/C(C)=C(C)/C=C2/C(CC)=C(C)C(=[N+]2C(C)(C)C)/C=C(\C)C(C=C)C(C)/C(C)=C/C(=C)C1C.
What is the InChIKey of (1Z,3E,5E,7E,12E,16E)-9-but-3-enyl-21-tert-butyl-15-ethenyl-20-ethyl-3,4,5,6,8,10,13,14,16,19-decamethyl-11-methylidene-7-prop-2-enyl-21-azoniabicyclo[16.2.1]henicosa-1,3,5,7,12,16,18(21),19-octaene?
The InChIKey is JCRVMYFYOGBIJY-XLXPPHIPSA-N. The full InChI is InChI=1S/C46H68N/c1-19-23-25-43-35(11)30(6)26-29(5)34(10)40(21-3)32(8)28-44-39(15)41(22-4)45(47(44)46(16,17)18)27-31(7)33(9)36(12)37(13)42(24-20-2)38(43)14/h19-21,26-28,34-35,40,43H,1-3,6,22-25H2,4-5,7-18H3/q+1/b29-26+,32-28+,33-31+,37-36+,42-38+,45-27-.
What are the key properties of (1Z,3E,5E,7E,12E,16E)-9-but-3-enyl-21-tert-butyl-15-ethenyl-20-ethyl-3,4,5,6,8,10,13,14,16,19-decamethyl-11-methylidene-7-prop-2-enyl-21-azoniabicyclo[16.2.1]henicosa-1,3,5,7,12,16,18(21),19-octaene?
(1Z,3E,5E,7E,12E,16E)-9-but-3-enyl-21-tert-butyl-15-ethenyl-20-ethyl-3,4,5,6,8,10,13,14,16,19-decamethyl-11-methylidene-7-prop-2-enyl-21-azoniabicyclo[16.2.1]henicosa-1,3,5,7,12,16,18(21),19-octaene has a molecular weight of 635.06 g/mol, XLogP of 13.55, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E,5E,7E,12E,16E)-9-but-3-enyl-21-tert-butyl-15-ethenyl-20-ethyl-3,4,5,6,8,10,13,14,16,19-decamethyl-11-methylidene-7-prop-2-enyl-21-azoniabicyclo[16.2.1]henicosa-1,3,5,7,12,16,18(21),19-octaene is sourced from PubChem (CID 154658445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).