ethene;2-[(1E,3E,5E,7Z)-7-[(4E)-1-hexyl-3,3-dimethyl-5-methylidene-4-prop-2-enylideneindol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-3-propyl-7,8-dihydrobenzo[e]indol-3-ium;prop-1-ene

C49H65N2+ — CID 156792969

IUPACethene;2-[(1E,3E,5E,7Z)-7-[(4E)-1-hexyl-3,3-dimethyl-5-methylidene-4-prop-2-enylideneindol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-3-propyl-7,8-dihydrobenzo[e]indol-3-ium;prop-1-ene
SMILESC=C.C=C/C=c1/c2c(ccc1=C)N(CCCCCC)/C(=C\C=C\C=C\C=C\C1=[N+](CCC)c3ccc4c(c3C1(C)C)=CCCC=4)C2(C)C.C=CC
InChIInChI=1S/C44H55N2.C3H6.C2H4/c1-9-12-13-21-32-46-37-29-27-33(4)35(22-10-2)41(37)43(5,6)40(46)26-18-16-14-15-17-25-39-44(7,8)42-36-24-20-19-23-34(36)28-30-38(42)45(39)31-11-3;1-3-2;1-2/h10,14-18,22-30H,2,4,9,11-13,19-21,31-32H2,1,3,5-8H3;3H,1H2,2H3;1-2H2/q+1;;/b35-22+;;
InChIKeyHYFNHSGNTPIXIL-WUBSJCDCSA-N
MW682.07 g/mol
LogP10.13
Rot. Bonds12

About ethene;2-[(1E,3E,5E,7Z)-7-[(4E)-1-hexyl-3,3-dimethyl-5-methylidene-4-prop-2-enylideneindol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-3-propyl-7,8-dihydrobenzo[e]indol-3-ium;prop-1-ene

ethene;2-[(1E,3E,5E,7Z)-7-[(4E)-1-hexyl-3,3-dimethyl-5-methylidene-4-prop-2-enylideneindol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-3-propyl-7,8-dihydrobenzo[e]indol-3-ium;prop-1-ene (PubChem CID 156792969) has the molecular formula C49H65N2+ and a molecular weight of 682.07 g/mol. Its IUPAC name is ethene;2-[(1E,3E,5E,7Z)-7-[(4E)-1-hexyl-3,3-dimethyl-5-methylidene-4-prop-2-enylideneindol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-3-propyl-7,8-dihydrobenzo[e]indol-3-ium;prop-1-ene.

Molecular Properties

Compound Nameethene;2-[(1E,3E,5E,7Z)-7-[(4E)-1-hexyl-3,3-dimethyl-5-methylidene-4-prop-2-enylideneindol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-3-propyl-7,8-dihydrobenzo[e]indol-3-ium;prop-1-ene
PubChem CID156792969
Molecular FormulaC49H65N2+
Molecular Weight682.07 g/mol
Exact Mass681.51
IUPAC Nameethene;2-[(1E,3E,5E,7Z)-7-[(4E)-1-hexyl-3,3-dimethyl-5-methylidene-4-prop-2-enylideneindol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-3-propyl-7,8-dihydrobenzo[e]indol-3-ium;prop-1-ene
SMILESC=C.C=C/C=c1/c2c(ccc1=C)N(CCCCCC)/C(=C\C=C\C=C\C=C\C1=[N+](CCC)c3ccc4c(c3C1(C)C)=CCCC=4)C2(C)C.C=CC
InChIInChI=1S/C44H55N2.C3H6.C2H4/c1-9-12-13-21-32-46-37-29-27-33(4)35(22-10-2)41(37)43(5,6)40(46)26-18-16-14-15-17-25-39-44(7,8)42-36-24-20-19-23-34(36)28-30-38(42)45(39)31-11-3;1-3-2;1-2/h10,14-18,22-30H,2,4,9,11-13,19-21,31-32H2,1,3,5-8H3;3H,1H2,2H3;1-2H2/q+1;;/b35-22+;;
InChIKeyHYFNHSGNTPIXIL-WUBSJCDCSA-N
XLogP10.13
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.07
LogP ≤ 510.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethene;2-[(1E,3E,5E,7Z)-7-[(4E)-1-hexyl-3,3-dimethyl-5-methylidene-4-prop-2-enylideneindol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-3-propyl-7,8-dihydrobenzo[e]indol-3-ium;prop-1-ene?
The IUPAC name of ethene;2-[(1E,3E,5E,7Z)-7-[(4E)-1-hexyl-3,3-dimethyl-5-methylidene-4-prop-2-enylideneindol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-3-propyl-7,8-dihydrobenzo[e]indol-3-ium;prop-1-ene (CID 156792969) is ethene;2-[(1E,3E,5E,7Z)-7-[(4E)-1-hexyl-3,3-dimethyl-5-methylidene-4-prop-2-enylideneindol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-3-propyl-7,8-dihydrobenzo[e]indol-3-ium;prop-1-ene.
What is the SMILES notation for ethene;2-[(1E,3E,5E,7Z)-7-[(4E)-1-hexyl-3,3-dimethyl-5-methylidene-4-prop-2-enylideneindol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-3-propyl-7,8-dihydrobenzo[e]indol-3-ium;prop-1-ene?
The canonical SMILES for ethene;2-[(1E,3E,5E,7Z)-7-[(4E)-1-hexyl-3,3-dimethyl-5-methylidene-4-prop-2-enylideneindol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-3-propyl-7,8-dihydrobenzo[e]indol-3-ium;prop-1-ene is C=C.C=C/C=c1/c2c(ccc1=C)N(CCCCCC)/C(=C\C=C\C=C\C=C\C1=[N+](CCC)c3ccc4c(c3C1(C)C)=CCCC=4)C2(C)C.C=CC.
What is the InChIKey of ethene;2-[(1E,3E,5E,7Z)-7-[(4E)-1-hexyl-3,3-dimethyl-5-methylidene-4-prop-2-enylideneindol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-3-propyl-7,8-dihydrobenzo[e]indol-3-ium;prop-1-ene?
The InChIKey is HYFNHSGNTPIXIL-WUBSJCDCSA-N. The full InChI is InChI=1S/C44H55N2.C3H6.C2H4/c1-9-12-13-21-32-46-37-29-27-33(4)35(22-10-2)41(37)43(5,6)40(46)26-18-16-14-15-17-25-39-44(7,8)42-36-24-20-19-23-34(36)28-30-38(42)45(39)31-11-3;1-3-2;1-2/h10,14-18,22-30H,2,4,9,11-13,19-21,31-32H2,1,3,5-8H3;3H,1H2,2H3;1-2H2/q+1;;/b35-22+;;.
What are the key properties of ethene;2-[(1E,3E,5E,7Z)-7-[(4E)-1-hexyl-3,3-dimethyl-5-methylidene-4-prop-2-enylideneindol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-3-propyl-7,8-dihydrobenzo[e]indol-3-ium;prop-1-ene?
ethene;2-[(1E,3E,5E,7Z)-7-[(4E)-1-hexyl-3,3-dimethyl-5-methylidene-4-prop-2-enylideneindol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-3-propyl-7,8-dihydrobenzo[e]indol-3-ium;prop-1-ene has a molecular weight of 682.07 g/mol, XLogP of 10.13, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;2-[(1E,3E,5E,7Z)-7-[(4E)-1-hexyl-3,3-dimethyl-5-methylidene-4-prop-2-enylideneindol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-3-propyl-7,8-dihydrobenzo[e]indol-3-ium;prop-1-ene is sourced from PubChem (CID 156792969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).