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

C44H55N2+ — CID 156792970

IUPAC2-[(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
SMILESC=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
InChIInChI=1S/C44H55N2/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/h10,14-18,22-30H,2,4,9,11-13,19-21,31-32H2,1,3,5-8H3/q+1/b35-22+
InChIKeyWNLFEHNNIBLMCV-FADJLKOXSA-N
MW611.94 g/mol
LogP8.14
Rot. Bonds12

About 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

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 (PubChem CID 156792970) has the molecular formula C44H55N2+ and a molecular weight of 611.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID156792970
Molecular FormulaC44H55N2+
Molecular Weight611.94 g/mol
Exact Mass611.44
IUPAC Name2-[(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
SMILESC=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
InChIInChI=1S/C44H55N2/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/h10,14-18,22-30H,2,4,9,11-13,19-21,31-32H2,1,3,5-8H3/q+1/b35-22+
InChIKeyWNLFEHNNIBLMCV-FADJLKOXSA-N
XLogP8.14
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.94
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 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?
The IUPAC name of 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 (CID 156792970) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is 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.
What is the InChIKey of 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?
The InChIKey is WNLFEHNNIBLMCV-FADJLKOXSA-N. The full InChI is InChI=1S/C44H55N2/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/h10,14-18,22-30H,2,4,9,11-13,19-21,31-32H2,1,3,5-8H3/q+1/b35-22+.
What are the key properties of 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?
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 has a molecular weight of 611.94 g/mol, XLogP of 8.14, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156792970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).