(NE)-N-[(1R,4S,6S)-4-[2-[2-[[(1S,3S,4E,6R)-4-hydroxyimino-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]amino]ethylamino]ethylamino]-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene]hydroxylamine

C24H43N5O2 — CID 15519581

IUPAC(NE)-N-[(1R,4S,6S)-4-[2-[2-[[(1S,3S,4E,6R)-4-hydroxyimino-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]amino]ethylamino]ethylamino]-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene]hydroxylamine
SMILESCC1(C)[C@@H]2C/C(=N\O)[C@@](C)(NCCNCCN[C@@]3(C)C[C@H]4[C@@H](C/C3=N\O)C4(C)C)C[C@@H]21
InChIInChI=1S/C24H43N5O2/c1-21(2)15-11-19(28-30)23(5,13-17(15)21)26-9-7-25-8-10-27-24(6)14-18-16(22(18,3)4)12-20(24)29-31/h15-18,25-27,30-31H,7-14H2,1-6H3/b28-19+,29-20+/t15-,16-,17+,18+,23+,24+/m1/s1
InChIKeyPRWSKLUQTWMUGN-YKYKVAFXSA-N
MW433.64 g/mol
LogP3.07
Rot. Bonds8

About (NE)-N-[(1R,4S,6S)-4-[2-[2-[[(1S,3S,4E,6R)-4-hydroxyimino-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]amino]ethylamino]ethylamino]-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene]hydroxylamine

(NE)-N-[(1R,4S,6S)-4-[2-[2-[[(1S,3S,4E,6R)-4-hydroxyimino-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]amino]ethylamino]ethylamino]-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene]hydroxylamine (PubChem CID 15519581) has the molecular formula C24H43N5O2 and a molecular weight of 433.64 g/mol. Its IUPAC name is (NE)-N-[(1R,4S,6S)-4-[2-[2-[[(1S,3S,4E,6R)-4-hydroxyimino-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]amino]ethylamino]ethylamino]-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(1R,4S,6S)-4-[2-[2-[[(1S,3S,4E,6R)-4-hydroxyimino-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]amino]ethylamino]ethylamino]-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene]hydroxylamine
PubChem CID15519581
Molecular FormulaC24H43N5O2
Molecular Weight433.64 g/mol
Exact Mass433.34
IUPAC Name(NE)-N-[(1R,4S,6S)-4-[2-[2-[[(1S,3S,4E,6R)-4-hydroxyimino-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]amino]ethylamino]ethylamino]-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene]hydroxylamine
SMILESCC1(C)[C@@H]2C/C(=N\O)[C@@](C)(NCCNCCN[C@@]3(C)C[C@H]4[C@@H](C/C3=N\O)C4(C)C)C[C@@H]21
InChIInChI=1S/C24H43N5O2/c1-21(2)15-11-19(28-30)23(5,13-17(15)21)26-9-7-25-8-10-27-24(6)14-18-16(22(18,3)4)12-20(24)29-31/h15-18,25-27,30-31H,7-14H2,1-6H3/b28-19+,29-20+/t15-,16-,17+,18+,23+,24+/m1/s1
InChIKeyPRWSKLUQTWMUGN-YKYKVAFXSA-N
XLogP3.07
TPSA101.27 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.64
LogP ≤ 53.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (NE)-N-[(1R,4S,6S)-4-[2-[2-[[(1S,3S,4E,6R)-4-hydroxyimino-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]amino]ethylamino]ethylamino]-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene]hydroxylamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(1R,4S,6S)-4-[2-[2-[[(1S,3S,4E,6R)-4-hydroxyimino-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]amino]ethylamino]ethylamino]-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(1R,4S,6S)-4-[2-[2-[[(1S,3S,4E,6R)-4-hydroxyimino-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]amino]ethylamino]ethylamino]-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene]hydroxylamine (CID 15519581) is (NE)-N-[(1R,4S,6S)-4-[2-[2-[[(1S,3S,4E,6R)-4-hydroxyimino-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]amino]ethylamino]ethylamino]-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(1R,4S,6S)-4-[2-[2-[[(1S,3S,4E,6R)-4-hydroxyimino-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]amino]ethylamino]ethylamino]-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(1R,4S,6S)-4-[2-[2-[[(1S,3S,4E,6R)-4-hydroxyimino-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]amino]ethylamino]ethylamino]-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene]hydroxylamine is CC1(C)[C@@H]2C/C(=N\O)[C@@](C)(NCCNCCN[C@@]3(C)C[C@H]4[C@@H](C/C3=N\O)C4(C)C)C[C@@H]21.
What is the InChIKey of (NE)-N-[(1R,4S,6S)-4-[2-[2-[[(1S,3S,4E,6R)-4-hydroxyimino-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]amino]ethylamino]ethylamino]-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene]hydroxylamine?
The InChIKey is PRWSKLUQTWMUGN-YKYKVAFXSA-N. The full InChI is InChI=1S/C24H43N5O2/c1-21(2)15-11-19(28-30)23(5,13-17(15)21)26-9-7-25-8-10-27-24(6)14-18-16(22(18,3)4)12-20(24)29-31/h15-18,25-27,30-31H,7-14H2,1-6H3/b28-19+,29-20+/t15-,16-,17+,18+,23+,24+/m1/s1.
What are the key properties of (NE)-N-[(1R,4S,6S)-4-[2-[2-[[(1S,3S,4E,6R)-4-hydroxyimino-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]amino]ethylamino]ethylamino]-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene]hydroxylamine?
(NE)-N-[(1R,4S,6S)-4-[2-[2-[[(1S,3S,4E,6R)-4-hydroxyimino-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]amino]ethylamino]ethylamino]-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene]hydroxylamine has a molecular weight of 433.64 g/mol, XLogP of 3.07, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(1R,4S,6S)-4-[2-[2-[[(1S,3S,4E,6R)-4-hydroxyimino-3,7,7-trimethyl-3-bicyclo[4.1.0]heptanyl]amino]ethylamino]ethylamino]-4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene]hydroxylamine is sourced from PubChem (CID 15519581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).