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

C68H125N2+ — CID 154658444

IUPACbutane;(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
SMILESC=CC.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.CC.CCC.CCC.CCC(C)(C)C.CCCC.CN
InChIInChI=1S/C46H68N.C6H14.C4H10.2C3H8.C3H6.C2H6.CH5N/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;1-5-6(2,3)4;1-3-4-2;3*1-3-2;2*1-2/h19-21,26-28,34-35,40,43H,1-3,6,22-25H2,4-5,7-18H3;5H2,1-4H3;3-4H2,1-2H3;2*3H2,1-2H3;3H,1H2,2H3;1-2H3;2H2,1H3/q+1;;;;;;;/b29-26+,32-28+,33-31+,37-36+,42-38+,45-27-;;;;;;;
InChIKeyRVPJSFRVPOCZQM-JSZYHYQTSA-N
MW970.76 g/mol
LogP22.42
Rot. Bonds8

About 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

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 (PubChem CID 154658444) has the molecular formula C68H125N2+ and a molecular weight of 970.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebutane;(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
PubChem CID154658444
Molecular FormulaC68H125N2+
Molecular Weight970.76 g/mol
Exact Mass969.98
IUPAC Namebutane;(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
SMILESC=CC.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.CC.CCC.CCC.CCC(C)(C)C.CCCC.CN
InChIInChI=1S/C46H68N.C6H14.C4H10.2C3H8.C3H6.C2H6.CH5N/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;1-5-6(2,3)4;1-3-4-2;3*1-3-2;2*1-2/h19-21,26-28,34-35,40,43H,1-3,6,22-25H2,4-5,7-18H3;5H2,1-4H3;3-4H2,1-2H3;2*3H2,1-2H3;3H,1H2,2H3;1-2H3;2H2,1H3/q+1;;;;;;;/b29-26+,32-28+,33-31+,37-36+,42-38+,45-27-;;;;;;;
InChIKeyRVPJSFRVPOCZQM-JSZYHYQTSA-N
XLogP22.42
TPSA29.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500970.76
LogP ≤ 522.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

8-Ethenyl-5-ethyl-3,5,6-trimethyl-2-methylidene-4-prop-1-enyl-1-azoniabicyclo[4.2.0]octa-1(8),3-dien-7-imine
CID 123693656
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC.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.CC.CCC.CCC.CCC(C)(C)C.CCCC.CN.
What is the InChIKey of 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?
The InChIKey is RVPJSFRVPOCZQM-JSZYHYQTSA-N. The full InChI is InChI=1S/C46H68N.C6H14.C4H10.2C3H8.C3H6.C2H6.CH5N/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;1-5-6(2,3)4;1-3-4-2;3*1-3-2;2*1-2/h19-21,26-28,34-35,40,43H,1-3,6,22-25H2,4-5,7-18H3;5H2,1-4H3;3-4H2,1-2H3;2*3H2,1-2H3;3H,1H2,2H3;1-2H3;2H2,1H3/q+1;;;;;;;/b29-26+,32-28+,33-31+,37-36+,42-38+,45-27-;;;;;;;.
What are the key properties of 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?
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 has a molecular weight of 970.76 g/mol, XLogP of 22.42, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154658444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).