CID 11059983

C30H39FeNO+2 — CID 11059983

IUPAC—
SMILESCCCCCC#C[C@@H](C(C)C)N(C[C]1[CH][CH][CH][CH]1)[C@@H](CO)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C25H34NO.C5H5.Fe/c1-4-5-6-7-11-18-24(21(2)3)26(19-22-14-12-13-15-22)25(20-27)23-16-9-8-10-17-23;1-2-4-5-3-1;/h8-10,12-17,21,24-25,27H,4-7,19-20H2,1-3H3;1-5H;/q;;+2/t24-,25-;;/m0../s1
InChIKeyYKCINBXWQMKKAU-LXTBHBSOSA-N
MW485.49 g/mol
LogP6.05
Rot. Bonds10

About CID 11059983

CID 11059983 (PubChem CID 11059983) has the molecular formula C30H39FeNO+2 and a molecular weight of 485.49 g/mol.

Molecular Properties

Compound NameCID 11059983
PubChem CID11059983
Molecular FormulaC30H39FeNO+2
Molecular Weight485.49 g/mol
Exact Mass485.24
IUPAC Name—
SMILESCCCCCC#C[C@@H](C(C)C)N(C[C]1[CH][CH][CH][CH]1)[C@@H](CO)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C25H34NO.C5H5.Fe/c1-4-5-6-7-11-18-24(21(2)3)26(19-22-14-12-13-15-22)25(20-27)23-16-9-8-10-17-23;1-2-4-5-3-1;/h8-10,12-17,21,24-25,27H,4-7,19-20H2,1-3H3;1-5H;/q;;+2/t24-,25-;;/m0../s1
InChIKeyYKCINBXWQMKKAU-LXTBHBSOSA-N
XLogP6.05
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.49
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

CID 11059984
CID 11059984
CID 10815533
CID 10815533
(2R)-2-[benzyl-[(2R)-non-3-yn-2-yl]amino]-2-phenylethanol
CID 10937008
N-diphenylphosphoryl-1-phenylnon-2-yn-1-amine
CID 132581027
(2R)-2-phenyl-2-[[(1S)-1-pyridin-3-yloct-2-ynyl]amino]ethanol
CID 10567884
ethyl N-methyl-N-(1-phenylnon-2-ynyl)carbamate
CID 71697749
2-methyldec-3-ynylbenzene
CID 102174838
methyl 1-phenyloct-2-ynyl carbonate
CID 11054408
pentadec-2-ynyl(triphenyl)phosphanium
CID 21293733
(1S,2S)-N,N-dimethyl-1-phenyl-1-phenylsulfanyloct-3-yn-2-amine
CID 134959711
(2R)-2-(diethylamino)-2-phenylethanol
CID 13119692
(2R)-2-(dimethylamino)-2-phenylethanol
CID 10888273

Frequently Asked Questions

What is the IUPAC name of CID 11059983?
The IUPAC name of CID 11059983 (CID 11059983) is not available.
What is the SMILES notation for CID 11059983?
The canonical SMILES for CID 11059983 is CCCCCC#C[C@@H](C(C)C)N(C[C]1[CH][CH][CH][CH]1)[C@@H](CO)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 11059983?
The InChIKey is YKCINBXWQMKKAU-LXTBHBSOSA-N. The full InChI is InChI=1S/C25H34NO.C5H5.Fe/c1-4-5-6-7-11-18-24(21(2)3)26(19-22-14-12-13-15-22)25(20-27)23-16-9-8-10-17-23;1-2-4-5-3-1;/h8-10,12-17,21,24-25,27H,4-7,19-20H2,1-3H3;1-5H;/q;;+2/t24-,25-;;/m0../s1.
What are the key properties of CID 11059983?
CID 11059983 has a molecular weight of 485.49 g/mol, XLogP of 6.05, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11059983 is sourced from PubChem (CID 11059983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).