ethane;(6E)-6-ethyl-2-methyl-5-[4-[4-(2-methylbuta-2,3-dienyl)cyclohexa-1,5-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]nona-6,8-dien-4-one;iodomethane;2-methylpropane;hydroiodide

C35H59I2NO — CID 143099007

IUPACethane;(6E)-6-ethyl-2-methyl-5-[4-[4-(2-methylbuta-2,3-dienyl)cyclohexa-1,5-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]nona-6,8-dien-4-one;iodomethane;2-methylpropane;hydroiodide
SMILESC=C=C(C)CC1C=CC(C2=CCN(C(C(=O)CC(C)C)/C(=C/C=C)CC)CC2)=CC1.CC.CC(C)C.CI.I
InChIInChI=1S/C28H39NO.C4H10.C2H6.CH3I.HI/c1-7-10-24(9-3)28(27(30)19-21(4)5)29-17-15-26(16-18-29)25-13-11-23(12-14-25)20-22(6)8-2;1-4(2)3;2*1-2;/h7,10-11,13-15,21,23,28H,1-2,9,12,16-20H2,3-6H3;4H,1-3H3;1-2H3;1H3;1H/b24-10+;;;;
InChIKeyDULCXXIKFUJNOS-MSJNZXPLSA-N
MW763.67 g/mol
LogP11.11
Rot. Bonds10

About ethane;(6E)-6-ethyl-2-methyl-5-[4-[4-(2-methylbuta-2,3-dienyl)cyclohexa-1,5-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]nona-6,8-dien-4-one;iodomethane;2-methylpropane;hydroiodide

ethane;(6E)-6-ethyl-2-methyl-5-[4-[4-(2-methylbuta-2,3-dienyl)cyclohexa-1,5-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]nona-6,8-dien-4-one;iodomethane;2-methylpropane;hydroiodide (PubChem CID 143099007) has the molecular formula C35H59I2NO and a molecular weight of 763.67 g/mol. Its IUPAC name is ethane;(6E)-6-ethyl-2-methyl-5-[4-[4-(2-methylbuta-2,3-dienyl)cyclohexa-1,5-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]nona-6,8-dien-4-one;iodomethane;2-methylpropane;hydroiodide.

Molecular Properties

Compound Nameethane;(6E)-6-ethyl-2-methyl-5-[4-[4-(2-methylbuta-2,3-dienyl)cyclohexa-1,5-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]nona-6,8-dien-4-one;iodomethane;2-methylpropane;hydroiodide
PubChem CID143099007
Molecular FormulaC35H59I2NO
Molecular Weight763.67 g/mol
Exact Mass763.27
IUPAC Nameethane;(6E)-6-ethyl-2-methyl-5-[4-[4-(2-methylbuta-2,3-dienyl)cyclohexa-1,5-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]nona-6,8-dien-4-one;iodomethane;2-methylpropane;hydroiodide
SMILESC=C=C(C)CC1C=CC(C2=CCN(C(C(=O)CC(C)C)/C(=C/C=C)CC)CC2)=CC1.CC.CC(C)C.CI.I
InChIInChI=1S/C28H39NO.C4H10.C2H6.CH3I.HI/c1-7-10-24(9-3)28(27(30)19-21(4)5)29-17-15-26(16-18-29)25-13-11-23(12-14-25)20-22(6)8-2;1-4(2)3;2*1-2;/h7,10-11,13-15,21,23,28H,1-2,9,12,16-20H2,3-6H3;4H,1-3H3;1-2H3;1H3;1H/b24-10+;;;;
InChIKeyDULCXXIKFUJNOS-MSJNZXPLSA-N
XLogP11.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.67
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;(6E)-6-ethyl-2-methyl-5-[4-[4-(2-methylbuta-2,3-dienyl)cyclohexa-1,5-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]nona-6,8-dien-4-one;iodomethane;2-methylpropane;hydroiodide with MolForge

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Related Compounds

6-[bis(prop-2-enyl)amino]-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[bis(prop-2-enyl)amino]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 146341499
6-[Bis(prop-2-enyl)amino]-3-[18-[4-[bis(prop-2-enyl)amino]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 153399630
1-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-7-[[7-[4-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-en-1-yl]-2-methylideneoct-7-enyl]-methylamino]heptane-1,6-dione
CID 168995273
1-[methyl-[(E)-2-methylidene-7-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]hept-6-enyl]amino]-7-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]oct-7-en-2-one
CID 170060007
(6E)-6-ethyl-2-methyl-5-[4-[4-(2-methylbuta-2,3-dienyl)cyclohexa-1,5-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]nona-6,8-dien-4-one
CID 143099008

Frequently Asked Questions

What is the IUPAC name of ethane;(6E)-6-ethyl-2-methyl-5-[4-[4-(2-methylbuta-2,3-dienyl)cyclohexa-1,5-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]nona-6,8-dien-4-one;iodomethane;2-methylpropane;hydroiodide?
The IUPAC name of ethane;(6E)-6-ethyl-2-methyl-5-[4-[4-(2-methylbuta-2,3-dienyl)cyclohexa-1,5-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]nona-6,8-dien-4-one;iodomethane;2-methylpropane;hydroiodide (CID 143099007) is ethane;(6E)-6-ethyl-2-methyl-5-[4-[4-(2-methylbuta-2,3-dienyl)cyclohexa-1,5-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]nona-6,8-dien-4-one;iodomethane;2-methylpropane;hydroiodide.
What is the SMILES notation for ethane;(6E)-6-ethyl-2-methyl-5-[4-[4-(2-methylbuta-2,3-dienyl)cyclohexa-1,5-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]nona-6,8-dien-4-one;iodomethane;2-methylpropane;hydroiodide?
The canonical SMILES for ethane;(6E)-6-ethyl-2-methyl-5-[4-[4-(2-methylbuta-2,3-dienyl)cyclohexa-1,5-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]nona-6,8-dien-4-one;iodomethane;2-methylpropane;hydroiodide is C=C=C(C)CC1C=CC(C2=CCN(C(C(=O)CC(C)C)/C(=C/C=C)CC)CC2)=CC1.CC.CC(C)C.CI.I.
What is the InChIKey of ethane;(6E)-6-ethyl-2-methyl-5-[4-[4-(2-methylbuta-2,3-dienyl)cyclohexa-1,5-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]nona-6,8-dien-4-one;iodomethane;2-methylpropane;hydroiodide?
The InChIKey is DULCXXIKFUJNOS-MSJNZXPLSA-N. The full InChI is InChI=1S/C28H39NO.C4H10.C2H6.CH3I.HI/c1-7-10-24(9-3)28(27(30)19-21(4)5)29-17-15-26(16-18-29)25-13-11-23(12-14-25)20-22(6)8-2;1-4(2)3;2*1-2;/h7,10-11,13-15,21,23,28H,1-2,9,12,16-20H2,3-6H3;4H,1-3H3;1-2H3;1H3;1H/b24-10+;;;;.
What are the key properties of ethane;(6E)-6-ethyl-2-methyl-5-[4-[4-(2-methylbuta-2,3-dienyl)cyclohexa-1,5-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]nona-6,8-dien-4-one;iodomethane;2-methylpropane;hydroiodide?
ethane;(6E)-6-ethyl-2-methyl-5-[4-[4-(2-methylbuta-2,3-dienyl)cyclohexa-1,5-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]nona-6,8-dien-4-one;iodomethane;2-methylpropane;hydroiodide has a molecular weight of 763.67 g/mol, XLogP of 11.11, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(6E)-6-ethyl-2-methyl-5-[4-[4-(2-methylbuta-2,3-dienyl)cyclohexa-1,5-dien-1-yl]-3,6-dihydro-2H-pyridin-1-yl]nona-6,8-dien-4-one;iodomethane;2-methylpropane;hydroiodide is sourced from PubChem (CID 143099007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).