(NE)-N-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]hydroxylamine

C18H33NO — CID 10588775

IUPAC(NE)-N-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]hydroxylamine
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(=N/O)CCC[C@]12C
InChIInChI=1S/C18H33NO/c1-13(2)7-5-8-14(3)15-10-11-16-17(19-20)9-6-12-18(15,16)4/h13-16,20H,5-12H2,1-4H3/b19-17+/t14-,15-,16+,18-/m1/s1
InChIKeyBFETVKVBNALWBJ-TYVKKBOBSA-N
MW279.47 g/mol
LogP5.50
Rot. Bonds5

About (NE)-N-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]hydroxylamine

(NE)-N-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]hydroxylamine (PubChem CID 10588775) has the molecular formula C18H33NO and a molecular weight of 279.47 g/mol. Its IUPAC name is (NE)-N-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]hydroxylamine
PubChem CID10588775
Molecular FormulaC18H33NO
Molecular Weight279.47 g/mol
Exact Mass279.26
IUPAC Name(NE)-N-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]hydroxylamine
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(=N/O)CCC[C@]12C
InChIInChI=1S/C18H33NO/c1-13(2)7-5-8-14(3)15-10-11-16-17(19-20)9-6-12-18(15,16)4/h13-16,20H,5-12H2,1-4H3/b19-17+/t14-,15-,16+,18-/m1/s1
InChIKeyBFETVKVBNALWBJ-TYVKKBOBSA-N
XLogP5.50
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.47
LogP ≤ 55.50
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-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]hydroxylamine (CID 10588775) is (NE)-N-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]hydroxylamine is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(=N/O)CCC[C@]12C.
What is the InChIKey of (NE)-N-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]hydroxylamine?
The InChIKey is BFETVKVBNALWBJ-TYVKKBOBSA-N. The full InChI is InChI=1S/C18H33NO/c1-13(2)7-5-8-14(3)15-10-11-16-17(19-20)9-6-12-18(15,16)4/h13-16,20H,5-12H2,1-4H3/b19-17+/t14-,15-,16+,18-/m1/s1.
What are the key properties of (NE)-N-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]hydroxylamine?
(NE)-N-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]hydroxylamine has a molecular weight of 279.47 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]hydroxylamine is sourced from PubChem (CID 10588775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).