sodium;4-[2-[(E)-2-[(3E)-2-[4-(dihexylamino)phenoxy]-3-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecayne

C91H85N3NaO4S+ — CID 160675329

IUPACsodium;4-[2-[(E)-2-[(3E)-2-[4-(dihexylamino)phenoxy]-3-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecayne
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.CCCCCCN(CCCCCC)c1ccc(OC2=C(/C=C/C3=[N+](CCCCS(=O)(=O)[O-])c4ccc5ccccc5c4C3(C)C)CCC/C2=C\C=C2\N(CCCCC)c3ccc4ccccc4c3C2(C)C)cc1.[Na+]
InChIInChI=1S/C65H83N3O4S.C26H2.Na/c1-8-11-14-21-44-66(45-22-15-12-9-2)53-36-38-54(39-37-53)72-63-51(34-42-59-64(4,5)61-55-30-18-16-26-49(55)32-40-57(61)67(59)46-20-13-10-3)28-25-29-52(63)35-43-60-65(6,7)62-56-31-19-17-27-50(56)33-41-58(62)68(60)47-23-24-48-73(69,70)71;1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2;/h16-19,26-27,30-43H,8-15,20-25,28-29,44-48H2,1-7H3;1-2H;/q;;+1
InChIKeyOTBXGPPRRCIMFD-UHFFFAOYSA-N
MW1339.75 g/mol
LogP13.83
Rot. Bonds25

About sodium;4-[2-[(E)-2-[(3E)-2-[4-(dihexylamino)phenoxy]-3-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecayne

sodium;4-[2-[(E)-2-[(3E)-2-[4-(dihexylamino)phenoxy]-3-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecayne (PubChem CID 160675329) has the molecular formula C91H85N3NaO4S+ and a molecular weight of 1339.75 g/mol. Its IUPAC name is sodium;4-[2-[(E)-2-[(3E)-2-[4-(dihexylamino)phenoxy]-3-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecayne.

Molecular Properties

Compound Namesodium;4-[2-[(E)-2-[(3E)-2-[4-(dihexylamino)phenoxy]-3-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecayne
PubChem CID160675329
Molecular FormulaC91H85N3NaO4S+
Molecular Weight1339.75 g/mol
Exact Mass1338.62
IUPAC Namesodium;4-[2-[(E)-2-[(3E)-2-[4-(dihexylamino)phenoxy]-3-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecayne
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.CCCCCCN(CCCCCC)c1ccc(OC2=C(/C=C/C3=[N+](CCCCS(=O)(=O)[O-])c4ccc5ccccc5c4C3(C)C)CCC/C2=C\C=C2\N(CCCCC)c3ccc4ccccc4c3C2(C)C)cc1.[Na+]
InChIInChI=1S/C65H83N3O4S.C26H2.Na/c1-8-11-14-21-44-66(45-22-15-12-9-2)53-36-38-54(39-37-53)72-63-51(34-42-59-64(4,5)61-55-30-18-16-26-49(55)32-40-57(61)67(59)46-20-13-10-3)28-25-29-52(63)35-43-60-65(6,7)62-56-31-19-17-27-50(56)33-41-58(62)68(60)47-23-24-48-73(69,70)71;1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2;/h16-19,26-27,30-43H,8-15,20-25,28-29,44-48H2,1-7H3;1-2H;/q;;+1
InChIKeyOTBXGPPRRCIMFD-UHFFFAOYSA-N
XLogP13.83
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001339.75
LogP ≤ 513.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

sodium;4-[2-[(E)-2-[(3E)-2-[4-(dihexylamino)phenoxy]-3-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;heptaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontayne
CID 161219526
4-[(2E)-2-[(2E)-2-[2-(2,6-diiodo-4-methylphenoxy)-3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 58332462
(2E)-2-[(2E)-2-[3-[(E)-2-(1,1-dimethyl-3-octylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-octylbenzo[e]indole
CID 11331980
4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 58332505
4-[(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-2-(4-formylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfinate
CID 170179644
4-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1,1-dimethyl-3-(4-oxidoperoxysulfanylbutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate
CID 58864850
3-[(2E)-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-[4-[2-(3-methylbuta-1,3-dien-2-ylamino)ethyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonic acid
CID 158649187
CID 136611321
CID 136611321
(2Z)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole
CID 15883935
(2E)-3-butyl-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole
CID 23517426
sodium 2-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1,1-dimethyl-3-(3-sulfinatopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethanesulfonate
CID 59103386
sodium;4-[(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate;octadecan-1-amine
CID 131741003

Frequently Asked Questions

What is the IUPAC name of sodium;4-[2-[(E)-2-[(3E)-2-[4-(dihexylamino)phenoxy]-3-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecayne?
The IUPAC name of sodium;4-[2-[(E)-2-[(3E)-2-[4-(dihexylamino)phenoxy]-3-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecayne (CID 160675329) is sodium;4-[2-[(E)-2-[(3E)-2-[4-(dihexylamino)phenoxy]-3-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecayne.
What is the SMILES notation for sodium;4-[2-[(E)-2-[(3E)-2-[4-(dihexylamino)phenoxy]-3-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecayne?
The canonical SMILES for sodium;4-[2-[(E)-2-[(3E)-2-[4-(dihexylamino)phenoxy]-3-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecayne is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.CCCCCCN(CCCCCC)c1ccc(OC2=C(/C=C/C3=[N+](CCCCS(=O)(=O)[O-])c4ccc5ccccc5c4C3(C)C)CCC/C2=C\C=C2\N(CCCCC)c3ccc4ccccc4c3C2(C)C)cc1.[Na+].
What is the InChIKey of sodium;4-[2-[(E)-2-[(3E)-2-[4-(dihexylamino)phenoxy]-3-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecayne?
The InChIKey is OTBXGPPRRCIMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H83N3O4S.C26H2.Na/c1-8-11-14-21-44-66(45-22-15-12-9-2)53-36-38-54(39-37-53)72-63-51(34-42-59-64(4,5)61-55-30-18-16-26-49(55)32-40-57(61)67(59)46-20-13-10-3)28-25-29-52(63)35-43-60-65(6,7)62-56-31-19-17-27-50(56)33-41-58(62)68(60)47-23-24-48-73(69,70)71;1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2;/h16-19,26-27,30-43H,8-15,20-25,28-29,44-48H2,1-7H3;1-2H;/q;;+1.
What are the key properties of sodium;4-[2-[(E)-2-[(3E)-2-[4-(dihexylamino)phenoxy]-3-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecayne?
sodium;4-[2-[(E)-2-[(3E)-2-[4-(dihexylamino)phenoxy]-3-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecayne has a molecular weight of 1339.75 g/mol, XLogP of 13.83, 25 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-[2-[(E)-2-[(3E)-2-[4-(dihexylamino)phenoxy]-3-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecayne is sourced from PubChem (CID 160675329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).