decane;9-[(10-ethenylidene-12-hexyl-11-methyloctadecyl)-propylamino]nonanethial

C49H97NS — CID 145405536

IUPACdecane;9-[(10-ethenylidene-12-hexyl-11-methyloctadecyl)-propylamino]nonanethial
SMILESC=C=C(CCCCCCCCCN(CCC)CCCCCCCCC=S)C(C)C(CCCCCC)CCCCCC.CCCCCCCCCC
InChIInChI=1S/C39H75NS.C10H22/c1-6-10-12-24-31-39(32-25-13-11-7-2)37(5)38(9-4)30-26-20-16-14-17-21-27-34-40(33-8-3)35-28-22-18-15-19-23-29-36-41;1-3-5-7-9-10-8-6-4-2/h36-37,39H,4,6-8,10-35H2,1-3,5H3;3-10H2,1-2H3
InChIKeyUZGRKGWMIMCAEL-UHFFFAOYSA-N
MW732.39 g/mol
LogP17.60
Rot. Bonds40

About decane;9-[(10-ethenylidene-12-hexyl-11-methyloctadecyl)-propylamino]nonanethial

decane;9-[(10-ethenylidene-12-hexyl-11-methyloctadecyl)-propylamino]nonanethial (PubChem CID 145405536) has the molecular formula C49H97NS and a molecular weight of 732.39 g/mol. Its IUPAC name is decane;9-[(10-ethenylidene-12-hexyl-11-methyloctadecyl)-propylamino]nonanethial.

Molecular Properties

Compound Namedecane;9-[(10-ethenylidene-12-hexyl-11-methyloctadecyl)-propylamino]nonanethial
PubChem CID145405536
Molecular FormulaC49H97NS
Molecular Weight732.39 g/mol
Exact Mass731.73
IUPAC Namedecane;9-[(10-ethenylidene-12-hexyl-11-methyloctadecyl)-propylamino]nonanethial
SMILESC=C=C(CCCCCCCCCN(CCC)CCCCCCCCC=S)C(C)C(CCCCCC)CCCCCC.CCCCCCCCCC
InChIInChI=1S/C39H75NS.C10H22/c1-6-10-12-24-31-39(32-25-13-11-7-2)37(5)38(9-4)30-26-20-16-14-17-21-27-34-40(33-8-3)35-28-22-18-15-19-23-29-36-41;1-3-5-7-9-10-8-6-4-2/h36-37,39H,4,6-8,10-35H2,1-3,5H3;3-10H2,1-2H3
InChIKeyUZGRKGWMIMCAEL-UHFFFAOYSA-N
XLogP17.60
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds40
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.39
LogP ≤ 517.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of decane;9-[(10-ethenylidene-12-hexyl-11-methyloctadecyl)-propylamino]nonanethial?
The IUPAC name of decane;9-[(10-ethenylidene-12-hexyl-11-methyloctadecyl)-propylamino]nonanethial (CID 145405536) is decane;9-[(10-ethenylidene-12-hexyl-11-methyloctadecyl)-propylamino]nonanethial.
What is the SMILES notation for decane;9-[(10-ethenylidene-12-hexyl-11-methyloctadecyl)-propylamino]nonanethial?
The canonical SMILES for decane;9-[(10-ethenylidene-12-hexyl-11-methyloctadecyl)-propylamino]nonanethial is C=C=C(CCCCCCCCCN(CCC)CCCCCCCCC=S)C(C)C(CCCCCC)CCCCCC.CCCCCCCCCC.
What is the InChIKey of decane;9-[(10-ethenylidene-12-hexyl-11-methyloctadecyl)-propylamino]nonanethial?
The InChIKey is UZGRKGWMIMCAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H75NS.C10H22/c1-6-10-12-24-31-39(32-25-13-11-7-2)37(5)38(9-4)30-26-20-16-14-17-21-27-34-40(33-8-3)35-28-22-18-15-19-23-29-36-41;1-3-5-7-9-10-8-6-4-2/h36-37,39H,4,6-8,10-35H2,1-3,5H3;3-10H2,1-2H3.
What are the key properties of decane;9-[(10-ethenylidene-12-hexyl-11-methyloctadecyl)-propylamino]nonanethial?
decane;9-[(10-ethenylidene-12-hexyl-11-methyloctadecyl)-propylamino]nonanethial has a molecular weight of 732.39 g/mol, XLogP of 17.60, 40 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decane;9-[(10-ethenylidene-12-hexyl-11-methyloctadecyl)-propylamino]nonanethial is sourced from PubChem (CID 145405536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).