[(1E,3E,5E,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-1,3,5,7-tetraenyl]-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]-(2-hydroxyethyl)azanium

C42H60NO+ — CID 178184001

IUPAC[(1E,3E,5E,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-1,3,5,7-tetraenyl]-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]-(2-hydroxyethyl)azanium
SMILESCC1=CCCC(C)(C)C1=C/C=C(C)/C=C/C=C(C)/C=C/[N+](=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)CCO
InChIInChI=1S/C42H60NO/c1-33(21-23-39-37(5)19-13-27-41(39,7)8)15-11-17-35(3)25-29-43(31-32-44)30-26-36(4)18-12-16-34(2)22-24-40-38(6)20-14-28-42(40,9)10/h11-12,15-19,21-26,29-30,44H,13-14,20,27-28,31-32H2,1-10H3/q+1/b15-11+,18-12+,24-22+,29-25+,33-21+,34-16+,35-17+,36-26+,39-23?,43-30-
InChIKeyHJLINDIIUASLBP-QYDWCPOBSA-N
MW594.95 g/mol
LogP11.25
Rot. Bonds12

About [(1E,3E,5E,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-1,3,5,7-tetraenyl]-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]-(2-hydroxyethyl)azanium

[(1E,3E,5E,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-1,3,5,7-tetraenyl]-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]-(2-hydroxyethyl)azanium (PubChem CID 178184001) has the molecular formula C42H60NO+ and a molecular weight of 594.95 g/mol. Its IUPAC name is [(1E,3E,5E,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-1,3,5,7-tetraenyl]-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]-(2-hydroxyethyl)azanium.

Molecular Properties

Compound Name[(1E,3E,5E,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-1,3,5,7-tetraenyl]-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]-(2-hydroxyethyl)azanium
PubChem CID178184001
Molecular FormulaC42H60NO+
Molecular Weight594.95 g/mol
Exact Mass594.47
IUPAC Name[(1E,3E,5E,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-1,3,5,7-tetraenyl]-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]-(2-hydroxyethyl)azanium
SMILESCC1=CCCC(C)(C)C1=C/C=C(C)/C=C/C=C(C)/C=C/[N+](=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)CCO
InChIInChI=1S/C42H60NO/c1-33(21-23-39-37(5)19-13-27-41(39,7)8)15-11-17-35(3)25-29-43(31-32-44)30-26-36(4)18-12-16-34(2)22-24-40-38(6)20-14-28-42(40,9)10/h11-12,15-19,21-26,29-30,44H,13-14,20,27-28,31-32H2,1-10H3/q+1/b15-11+,18-12+,24-22+,29-25+,33-21+,34-16+,35-17+,36-26+,39-23?,43-30-
InChIKeyHJLINDIIUASLBP-QYDWCPOBSA-N
XLogP11.25
TPSA23.24 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.95
LogP ≤ 511.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(1E,3E,5E,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-1,3,5,7-tetraenyl]-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]-(2-hydroxyethyl)azanium with MolForge

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Related Compounds

1,3,3-trimethyl-2-[(1Z,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
CID 54612003
(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
CID 5354043
(2Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
CID 87243014
2-[(7Z)-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene
CID 173264184
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16,20-pentamethylhenicosa-1,3,5,7,9,11,13,15,17,19-decaenyl]cyclohexene
CID 100983894
2-[3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 54413330
2-[(1E,3E,5E,7E,9E)-3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 14991237
(2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-1-ol
CID 5280991
(3E,5E,7E,9Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-3,5,7-trien-1-ol
CID 5378255
2-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraenyl]-1,3,3-trimethylcyclohexene;ethane
CID 142018580
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E)-3,7,8,12-tetramethyl-14-(2,6,6-trimethylcyclohexen-1-yl)tetradeca-1,3,5,7,9,11,13-heptaenyl]cyclohexene
CID 102148044
(4E,6E,8E,10E)-1-hydroxy-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-4,6,8,10-tetraen-3-one
CID 21018382

Frequently Asked Questions

What is the IUPAC name of [(1E,3E,5E,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-1,3,5,7-tetraenyl]-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]-(2-hydroxyethyl)azanium?
The IUPAC name of [(1E,3E,5E,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-1,3,5,7-tetraenyl]-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]-(2-hydroxyethyl)azanium (CID 178184001) is [(1E,3E,5E,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-1,3,5,7-tetraenyl]-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]-(2-hydroxyethyl)azanium.
What is the SMILES notation for [(1E,3E,5E,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-1,3,5,7-tetraenyl]-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]-(2-hydroxyethyl)azanium?
The canonical SMILES for [(1E,3E,5E,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-1,3,5,7-tetraenyl]-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]-(2-hydroxyethyl)azanium is CC1=CCCC(C)(C)C1=C/C=C(C)/C=C/C=C(C)/C=C/[N+](=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)CCO.
What is the InChIKey of [(1E,3E,5E,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-1,3,5,7-tetraenyl]-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]-(2-hydroxyethyl)azanium?
The InChIKey is HJLINDIIUASLBP-QYDWCPOBSA-N. The full InChI is InChI=1S/C42H60NO/c1-33(21-23-39-37(5)19-13-27-41(39,7)8)15-11-17-35(3)25-29-43(31-32-44)30-26-36(4)18-12-16-34(2)22-24-40-38(6)20-14-28-42(40,9)10/h11-12,15-19,21-26,29-30,44H,13-14,20,27-28,31-32H2,1-10H3/q+1/b15-11+,18-12+,24-22+,29-25+,33-21+,34-16+,35-17+,36-26+,39-23?,43-30-.
What are the key properties of [(1E,3E,5E,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-1,3,5,7-tetraenyl]-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]-(2-hydroxyethyl)azanium?
[(1E,3E,5E,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-1,3,5,7-tetraenyl]-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]-(2-hydroxyethyl)azanium has a molecular weight of 594.95 g/mol, XLogP of 11.25, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3E,5E,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-ylidene)nona-1,3,5,7-tetraenyl]-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenylidene]-(2-hydroxyethyl)azanium is sourced from PubChem (CID 178184001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).