(NE)-N-[7-ethyl-7,9-dimethyl-8-(2-methylcyclopropyl)-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-ylidene]hydroxylamine

C22H35NO — CID 89172700

IUPAC(NE)-N-[7-ethyl-7,9-dimethyl-8-(2-methylcyclopropyl)-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-ylidene]hydroxylamine
SMILESCCC1(C)CCC2C3CC/C(=N\O)C=C3CC(C)C2C1C1CC1C
InChIInChI=1S/C22H35NO/c1-5-22(4)9-8-18-17-7-6-16(23-24)12-15(17)10-14(3)20(18)21(22)19-11-13(19)2/h12-14,17-21,24H,5-11H2,1-4H3/b23-16+
InChIKeyWEKTUPULRLQMNG-XQNSMLJCSA-N
MW329.53 g/mol
LogP5.91
Rot. Bonds2

About (NE)-N-[7-ethyl-7,9-dimethyl-8-(2-methylcyclopropyl)-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-ylidene]hydroxylamine

(NE)-N-[7-ethyl-7,9-dimethyl-8-(2-methylcyclopropyl)-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-ylidene]hydroxylamine (PubChem CID 89172700) has the molecular formula C22H35NO and a molecular weight of 329.53 g/mol. Its IUPAC name is (NE)-N-[7-ethyl-7,9-dimethyl-8-(2-methylcyclopropyl)-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[7-ethyl-7,9-dimethyl-8-(2-methylcyclopropyl)-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-ylidene]hydroxylamine
PubChem CID89172700
Molecular FormulaC22H35NO
Molecular Weight329.53 g/mol
Exact Mass329.27
IUPAC Name(NE)-N-[7-ethyl-7,9-dimethyl-8-(2-methylcyclopropyl)-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-ylidene]hydroxylamine
SMILESCCC1(C)CCC2C3CC/C(=N\O)C=C3CC(C)C2C1C1CC1C
InChIInChI=1S/C22H35NO/c1-5-22(4)9-8-18-17-7-6-16(23-24)12-15(17)10-14(3)20(18)21(22)19-11-13(19)2/h12-14,17-21,24H,5-11H2,1-4H3/b23-16+
InChIKeyWEKTUPULRLQMNG-XQNSMLJCSA-N
XLogP5.91
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.53
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[7-ethyl-7,9-dimethyl-8-(2-methylcyclopropyl)-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[7-ethyl-7,9-dimethyl-8-(2-methylcyclopropyl)-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-ylidene]hydroxylamine (CID 89172700) is (NE)-N-[7-ethyl-7,9-dimethyl-8-(2-methylcyclopropyl)-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[7-ethyl-7,9-dimethyl-8-(2-methylcyclopropyl)-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[7-ethyl-7,9-dimethyl-8-(2-methylcyclopropyl)-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-ylidene]hydroxylamine is CCC1(C)CCC2C3CC/C(=N\O)C=C3CC(C)C2C1C1CC1C.
What is the InChIKey of (NE)-N-[7-ethyl-7,9-dimethyl-8-(2-methylcyclopropyl)-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-ylidene]hydroxylamine?
The InChIKey is WEKTUPULRLQMNG-XQNSMLJCSA-N. The full InChI is InChI=1S/C22H35NO/c1-5-22(4)9-8-18-17-7-6-16(23-24)12-15(17)10-14(3)20(18)21(22)19-11-13(19)2/h12-14,17-21,24H,5-11H2,1-4H3/b23-16+.
What are the key properties of (NE)-N-[7-ethyl-7,9-dimethyl-8-(2-methylcyclopropyl)-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-ylidene]hydroxylamine?
(NE)-N-[7-ethyl-7,9-dimethyl-8-(2-methylcyclopropyl)-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-ylidene]hydroxylamine has a molecular weight of 329.53 g/mol, XLogP of 5.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[7-ethyl-7,9-dimethyl-8-(2-methylcyclopropyl)-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-ylidene]hydroxylamine is sourced from PubChem (CID 89172700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).