(NZ)-N-[2,15-dimethyl-14-(5-methylhexyl)-10λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]hydroxylamine;ethane;methanamine

C28H53IN2O — CID 165398870

IUPAC(NZ)-N-[2,15-dimethyl-14-(5-methylhexyl)-10λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]hydroxylamine;ethane;methanamine
SMILESCC.CC(C)CCCCC1CCC2I3CCC4=C/C(=N\O)CCC4(C)C3CCC12C.CN
InChIInChI=1S/C25H42INO.C2H6.CH5N/c1-18(2)7-5-6-8-19-9-10-22-24(19,3)15-12-23-25(4)14-11-21(27-28)17-20(25)13-16-26(22)23;2*1-2/h17-19,22-23,28H,5-16H2,1-4H3;1-2H3;2H2,1H3/b27-21-;;
InChIKeyROPKRTTXPDWPEK-QJRDBELESA-N
MW560.65 g/mol
LogP8.22
Rot. Bonds5

About (NZ)-N-[2,15-dimethyl-14-(5-methylhexyl)-10λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]hydroxylamine;ethane;methanamine

(NZ)-N-[2,15-dimethyl-14-(5-methylhexyl)-10λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]hydroxylamine;ethane;methanamine (PubChem CID 165398870) has the molecular formula C28H53IN2O and a molecular weight of 560.65 g/mol. Its IUPAC name is (NZ)-N-[2,15-dimethyl-14-(5-methylhexyl)-10λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]hydroxylamine;ethane;methanamine.

Molecular Properties

Compound Name(NZ)-N-[2,15-dimethyl-14-(5-methylhexyl)-10λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]hydroxylamine;ethane;methanamine
PubChem CID165398870
Molecular FormulaC28H53IN2O
Molecular Weight560.65 g/mol
Exact Mass560.32
IUPAC Name(NZ)-N-[2,15-dimethyl-14-(5-methylhexyl)-10λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]hydroxylamine;ethane;methanamine
SMILESCC.CC(C)CCCCC1CCC2I3CCC4=C/C(=N\O)CCC4(C)C3CCC12C.CN
InChIInChI=1S/C25H42INO.C2H6.CH5N/c1-18(2)7-5-6-8-19-9-10-22-24(19,3)15-12-23-25(4)14-11-21(27-28)17-20(25)13-16-26(22)23;2*1-2/h17-19,22-23,28H,5-16H2,1-4H3;1-2H3;2H2,1H3/b27-21-;;
InChIKeyROPKRTTXPDWPEK-QJRDBELESA-N
XLogP8.22
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.65
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

Analyze (NZ)-N-[2,15-dimethyl-14-(5-methylhexyl)-10λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]hydroxylamine;ethane;methanamine with MolForge

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Related Compounds

(NE)-N-[(8S,9S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
CID 130324337
3a,5b,8-trimethyl-3-(5-methylhexyl)-1,2,3,4,5,5a,6,7,8,9,10a,10b-dodecahydrocyclopenta[a]fluorene
CID 145294903
(3E,8R,9S,10R,13S,14S,17S)-3-hydroxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 5488209
(3S,10R,13R,17S)-3-hydroxy-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 143014798
(17S)-10,13-dimethyl-17-(5-methylhexyl)-11,12,14,15,16,17-hexahydro-9H-cyclopenta[a]phenanthren-3-amine;methane
CID 143227841
N-[(8R,9S,10R,13S,14S)-3-hydroxyimino-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 71366929
(10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 143864860
(3S)-3,10,13-trimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 144759476
(8R,9R,10R,13R,14R,17S)-3-hydroxyimino-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 129439390
(8S,9S,10R,13R,14S,17R)-3-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 87257911
(2'R,11'R,16'R)-2',16'-dimethyl-15'-(5-methylhexyl)spiro[cyclopropane-1,5'-tetracyclo[9.7.0.02,7.012,16]octadec-7-ene]
CID 163608486
(8S,10R,13R,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 144695114

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[2,15-dimethyl-14-(5-methylhexyl)-10λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]hydroxylamine;ethane;methanamine?
The IUPAC name of (NZ)-N-[2,15-dimethyl-14-(5-methylhexyl)-10λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]hydroxylamine;ethane;methanamine (CID 165398870) is (NZ)-N-[2,15-dimethyl-14-(5-methylhexyl)-10λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]hydroxylamine;ethane;methanamine.
What is the SMILES notation for (NZ)-N-[2,15-dimethyl-14-(5-methylhexyl)-10λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]hydroxylamine;ethane;methanamine?
The canonical SMILES for (NZ)-N-[2,15-dimethyl-14-(5-methylhexyl)-10λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]hydroxylamine;ethane;methanamine is CC.CC(C)CCCCC1CCC2I3CCC4=C/C(=N\O)CCC4(C)C3CCC12C.CN.
What is the InChIKey of (NZ)-N-[2,15-dimethyl-14-(5-methylhexyl)-10λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]hydroxylamine;ethane;methanamine?
The InChIKey is ROPKRTTXPDWPEK-QJRDBELESA-N. The full InChI is InChI=1S/C25H42INO.C2H6.CH5N/c1-18(2)7-5-6-8-19-9-10-22-24(19,3)15-12-23-25(4)14-11-21(27-28)17-20(25)13-16-26(22)23;2*1-2/h17-19,22-23,28H,5-16H2,1-4H3;1-2H3;2H2,1H3/b27-21-;;.
What are the key properties of (NZ)-N-[2,15-dimethyl-14-(5-methylhexyl)-10λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]hydroxylamine;ethane;methanamine?
(NZ)-N-[2,15-dimethyl-14-(5-methylhexyl)-10λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]hydroxylamine;ethane;methanamine has a molecular weight of 560.65 g/mol, XLogP of 8.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[2,15-dimethyl-14-(5-methylhexyl)-10λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]hydroxylamine;ethane;methanamine is sourced from PubChem (CID 165398870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).