CID 159786462

C36H72N2O7 — CID 159786462

IUPAC—
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#C.CC(=O)CCCCCCCCCCCNC(=O)OC(C)(C)C.OONOO.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C18H35NO3.C18H2.H3NO4.16H2/c1-16(20)14-12-10-8-6-5-7-9-11-13-15-19-17(21)22-18(2,3)4;1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;2-4-1-5-3;;;;;;;;;;;;;;;;/h5-15H2,1-4H3,(H,19,21);1-2H;1-3H;16*1H
InChIKeyNHZWQOQLDMPQNE-UHFFFAOYSA-N
MW644.98 g/mol
LogP8.60
Rot. Bonds14

About CID 159786462

CID 159786462 (PubChem CID 159786462) has the molecular formula C36H72N2O7 and a molecular weight of 644.98 g/mol.

Molecular Properties

Compound NameCID 159786462
PubChem CID159786462
Molecular FormulaC36H72N2O7
Molecular Weight644.98 g/mol
Exact Mass644.53
IUPAC Name—
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#C.CC(=O)CCCCCCCCCCCNC(=O)OC(C)(C)C.OONOO.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C18H35NO3.C18H2.H3NO4.16H2/c1-16(20)14-12-10-8-6-5-7-9-11-13-15-19-17(21)22-18(2,3)4;1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;2-4-1-5-3;;;;;;;;;;;;;;;;/h5-15H2,1-4H3,(H,19,21);1-2H;1-3H;16*1H
InChIKeyNHZWQOQLDMPQNE-UHFFFAOYSA-N
XLogP8.60
TPSA126.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.98
LogP ≤ 58.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[6-[[5-oxo-5-(prop-2-ynylamino)pentanoyl]amino]hexyl]carbamate
CID 131750260
11-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]undecanoic acid
CID 171702838
tert-butyl N-[3-[4-[3-[[10-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]propylamino]-10-oxodecanoyl]amino]propylamino]butylamino]propyl]carbamate
CID 10190757
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl] butanedioate
CID 175487122
tert-butyl N-(6-oxonon-7-ynyl)carbamate
CID 71375911
3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoic acid
CID 171702836
tert-butyl N-[6-[(2-cyanoethanethioyl)amino]hexyl]carbamate
CID 142274791
tert-butyl N-[5-(methylamino)pentyl]carbamate
CID 87263201
tert-butyl N-[3-(pent-4-ynylamino)propyl]carbamate
CID 107095077
4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoic acid
CID 10018649
tert-butyl N-(5-oxo-5-pyrrolidin-1-ylpentyl)carbamate
CID 22027804

Frequently Asked Questions

What is the IUPAC name of CID 159786462?
The IUPAC name of CID 159786462 (CID 159786462) is not available.
What is the SMILES notation for CID 159786462?
The canonical SMILES for CID 159786462 is C#CC#CC#CC#CC#CC#CC#CC#CC#C.CC(=O)CCCCCCCCCCCNC(=O)OC(C)(C)C.OONOO.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of CID 159786462?
The InChIKey is NHZWQOQLDMPQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO3.C18H2.H3NO4.16H2/c1-16(20)14-12-10-8-6-5-7-9-11-13-15-19-17(21)22-18(2,3)4;1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;2-4-1-5-3;;;;;;;;;;;;;;;;/h5-15H2,1-4H3,(H,19,21);1-2H;1-3H;16*1H.
What are the key properties of CID 159786462?
CID 159786462 has a molecular weight of 644.98 g/mol, XLogP of 8.60, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159786462 is sourced from PubChem (CID 159786462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).