(NE)-N-[[(2R)-2,6,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-5-yl]methylidene]hydroxylamine

C30H51NO2 — CID 172971114

IUPAC(NE)-N-[[(2R)-2,6,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-5-yl]methylidene]hydroxylamine
SMILESCc1c(C)c(/C=N/O)c2c(c1C)O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2
InChIInChI=1S/C30H51NO2/c1-21(2)12-9-13-22(3)14-10-15-23(4)16-11-18-30(8)19-17-27-28(20-31-32)25(6)24(5)26(7)29(27)33-30/h20-23,32H,9-19H2,1-8H3/b31-20+/t22-,23-,30-/m1/s1
InChIKeyVPHCZSGFAJXWKA-WRHRFIOSSA-N
MW457.74 g/mol
LogP8.94
Rot. Bonds13

About (NE)-N-[[(2R)-2,6,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-5-yl]methylidene]hydroxylamine

(NE)-N-[[(2R)-2,6,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-5-yl]methylidene]hydroxylamine (PubChem CID 172971114) has the molecular formula C30H51NO2 and a molecular weight of 457.74 g/mol. Its IUPAC name is (NE)-N-[[(2R)-2,6,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-5-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[(2R)-2,6,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-5-yl]methylidene]hydroxylamine
PubChem CID172971114
Molecular FormulaC30H51NO2
Molecular Weight457.74 g/mol
Exact Mass457.39
IUPAC Name(NE)-N-[[(2R)-2,6,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-5-yl]methylidene]hydroxylamine
SMILESCc1c(C)c(/C=N/O)c2c(c1C)O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2
InChIInChI=1S/C30H51NO2/c1-21(2)12-9-13-22(3)14-10-15-23(4)16-11-18-30(8)19-17-27-28(20-31-32)25(6)24(5)26(7)29(27)33-30/h20-23,32H,9-19H2,1-8H3/b31-20+/t22-,23-,30-/m1/s1
InChIKeyVPHCZSGFAJXWKA-WRHRFIOSSA-N
XLogP8.94
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.74
LogP ≤ 58.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

(2S)-2,5,7,8-tetramethyl-2-[(4R,8S)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;hydrochloride
CID 141451505
methane;2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
CID 158950682
calcium;hydride;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
CID 173034485
(2R)-2,5,7,8-tetramethyl-6-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene
CID 11992150
2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromene-6-thiol
CID 154968639
sulfuric acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
CID 175105897
(2R)-5-[2-[(2R)-6-hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-5-yl]ethyl]-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
CID 13343559
(2R)-6-hydroxy-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene-7-carbaldehyde
CID 15385866
(2R)-6-methoxy-2,5,7,8-tetramethyl-2-[(4R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromene
CID 146823201
2,5,7,8-tetramethyl-2-(5,10,14-trimethylpentadecyl)-3,4-dihydrochromen-6-ol
CID 123549807
(E)-but-2-enedioic acid;(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
CID 174773601
(2R)-2,8-dimethyl-5,7-di(propan-2-yl)-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
CID 15929268

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[(2R)-2,6,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-5-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[(2R)-2,6,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-5-yl]methylidene]hydroxylamine (CID 172971114) is (NE)-N-[[(2R)-2,6,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-5-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[(2R)-2,6,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-5-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[(2R)-2,6,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-5-yl]methylidene]hydroxylamine is Cc1c(C)c(/C=N/O)c2c(c1C)O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2.
What is the InChIKey of (NE)-N-[[(2R)-2,6,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-5-yl]methylidene]hydroxylamine?
The InChIKey is VPHCZSGFAJXWKA-WRHRFIOSSA-N. The full InChI is InChI=1S/C30H51NO2/c1-21(2)12-9-13-22(3)14-10-15-23(4)16-11-18-30(8)19-17-27-28(20-31-32)25(6)24(5)26(7)29(27)33-30/h20-23,32H,9-19H2,1-8H3/b31-20+/t22-,23-,30-/m1/s1.
What are the key properties of (NE)-N-[[(2R)-2,6,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-5-yl]methylidene]hydroxylamine?
(NE)-N-[[(2R)-2,6,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-5-yl]methylidene]hydroxylamine has a molecular weight of 457.74 g/mol, XLogP of 8.94, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[(2R)-2,6,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-5-yl]methylidene]hydroxylamine is sourced from PubChem (CID 172971114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).