N-[8-[5-[(E)-hept-1-enyl]-6-[8-[hydroxy(methyl)amino]octyl]-4-pentylcyclohex-2-en-1-yl]octyl]-N-methylhydroxylamine;(10Z)-19-[hydroxy(methyl)amino]-11-octyl-10-octylidenenonadecanoic acid

C72H141N3O5 — CID 158716348

IUPACN-[8-[5-[(E)-hept-1-enyl]-6-[8-[hydroxy(methyl)amino]octyl]-4-pentylcyclohex-2-en-1-yl]octyl]-N-methylhydroxylamine;(10Z)-19-[hydroxy(methyl)amino]-11-octyl-10-octylidenenonadecanoic acid
SMILESCCCCC/C=C/C1C(CCCCC)C=CC(CCCCCCCCN(C)O)C1CCCCCCCCN(C)O.CCCCCCC/C=C(/CCCCCCCCC(=O)O)C(CCCCCCCC)CCCCCCCCN(C)O
InChIInChI=1S/C36H70N2O2.C36H71NO3/c1-5-7-9-14-21-27-35-33(25-19-8-6-2)29-30-34(26-20-15-10-12-17-23-31-37(3)39)36(35)28-22-16-11-13-18-24-32-38(4)40;1-4-6-8-10-16-22-28-34(30-24-18-12-13-20-26-32-36(38)39)35(29-23-17-11-9-7-5-2)31-25-19-14-15-21-27-33-37(3)40/h21,27,29-30,33-36,39-40H,5-20,22-26,28,31-32H2,1-4H3;28,35,40H,4-27,29-33H2,1-3H3,(H,38,39)/b27-21+;34-28-
InChIKeyIJIYIDFLLNWCKF-OCRWKVANSA-N
MW1128.94 g/mol
LogP22.74
Rot. Bonds59

About N-[8-[5-[(E)-hept-1-enyl]-6-[8-[hydroxy(methyl)amino]octyl]-4-pentylcyclohex-2-en-1-yl]octyl]-N-methylhydroxylamine;(10Z)-19-[hydroxy(methyl)amino]-11-octyl-10-octylidenenonadecanoic acid

N-[8-[5-[(E)-hept-1-enyl]-6-[8-[hydroxy(methyl)amino]octyl]-4-pentylcyclohex-2-en-1-yl]octyl]-N-methylhydroxylamine;(10Z)-19-[hydroxy(methyl)amino]-11-octyl-10-octylidenenonadecanoic acid (PubChem CID 158716348) has the molecular formula C72H141N3O5 and a molecular weight of 1128.94 g/mol. Its IUPAC name is N-[8-[5-[(E)-hept-1-enyl]-6-[8-[hydroxy(methyl)amino]octyl]-4-pentylcyclohex-2-en-1-yl]octyl]-N-methylhydroxylamine;(10Z)-19-[hydroxy(methyl)amino]-11-octyl-10-octylidenenonadecanoic acid.

Molecular Properties

Compound NameN-[8-[5-[(E)-hept-1-enyl]-6-[8-[hydroxy(methyl)amino]octyl]-4-pentylcyclohex-2-en-1-yl]octyl]-N-methylhydroxylamine;(10Z)-19-[hydroxy(methyl)amino]-11-octyl-10-octylidenenonadecanoic acid
PubChem CID158716348
Molecular FormulaC72H141N3O5
Molecular Weight1128.94 g/mol
Exact Mass1128.09
IUPAC NameN-[8-[5-[(E)-hept-1-enyl]-6-[8-[hydroxy(methyl)amino]octyl]-4-pentylcyclohex-2-en-1-yl]octyl]-N-methylhydroxylamine;(10Z)-19-[hydroxy(methyl)amino]-11-octyl-10-octylidenenonadecanoic acid
SMILESCCCCC/C=C/C1C(CCCCC)C=CC(CCCCCCCCN(C)O)C1CCCCCCCCN(C)O.CCCCCCC/C=C(/CCCCCCCCC(=O)O)C(CCCCCCCC)CCCCCCCCN(C)O
InChIInChI=1S/C36H70N2O2.C36H71NO3/c1-5-7-9-14-21-27-35-33(25-19-8-6-2)29-30-34(26-20-15-10-12-17-23-31-37(3)39)36(35)28-22-16-11-13-18-24-32-38(4)40;1-4-6-8-10-16-22-28-34(30-24-18-12-13-20-26-32-36(38)39)35(29-23-17-11-9-7-5-2)31-25-19-14-15-21-27-33-37(3)40/h21,27,29-30,33-36,39-40H,5-20,22-26,28,31-32H2,1-4H3;28,35,40H,4-27,29-33H2,1-3H3,(H,38,39)/b27-21+;34-28-
InChIKeyIJIYIDFLLNWCKF-OCRWKVANSA-N
XLogP22.74
TPSA107.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds59
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001128.94
LogP ≤ 522.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[8-[5-[(E)-hept-1-enyl]-6-[8-[hydroxy(methyl)amino]octyl]-4-pentylcyclohex-2-en-1-yl]octyl]-N-methylhydroxylamine;(10Z)-19-[hydroxy(methyl)amino]-11-octyl-10-octylidenenonadecanoic acid with MolForge

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Launch Full Analysis

Related Compounds

8-[5-(7-carboxyheptyl)-4-hexyl-6-[(E)-oct-1-enyl]cyclohex-2-en-1-yl]octanoic acid
CID 20746277
9-[6-(8-carboxyoctyl)-4-hexyl-5-oct-1-enylcyclohex-2-en-1-yl]nonanoic acid
CID 139890908
9-[13-[5,6-bis(7-carboxyheptyl)-2-hexylcyclohex-3-en-1-yl]-7,8-diethyltrideca-3,11-dienylidene]-10-non-3-enyloctadecanedioic acid
CID 123916569
9-[6-(8-carboxyoctyl)-4-hexyl-5-oct-2-enylcyclohex-2-en-1-yl]nonanoic acid
CID 139890900
9-[6-(7-carboxyheptyl)-5-octyl-4-pentylcyclohex-2-en-1-yl]nonanoic acid
CID 132530400
6-(7-hept-1-enylcyclohepta-2,5-dien-1-yl)hexanoic acid
CID 54359075
(Z)-13-[(2R,3R)-3-pentyloxiran-2-yl]tridec-8-enoic acid
CID 35028451
N-methyl-N-octadec-9-enyloctadec-9-en-1-amine;octadecanoic acid
CID 173229029
(E)-10-(3-hexyloxiran-2-yl)dec-9-enoic acid
CID 6441745
[(Z)-17-carboxyheptadec-9-enyl]-trioctylphosphanium
CID 87530983
19-ethoxycarbonylpentatriacont-9-enoic acid
CID 91126392
8-[7,8-bis(7-carboxyheptyl)-6-ethyl-4,5-dihexyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]octanoic acid
CID 129273042

Frequently Asked Questions

What is the IUPAC name of N-[8-[5-[(E)-hept-1-enyl]-6-[8-[hydroxy(methyl)amino]octyl]-4-pentylcyclohex-2-en-1-yl]octyl]-N-methylhydroxylamine;(10Z)-19-[hydroxy(methyl)amino]-11-octyl-10-octylidenenonadecanoic acid?
The IUPAC name of N-[8-[5-[(E)-hept-1-enyl]-6-[8-[hydroxy(methyl)amino]octyl]-4-pentylcyclohex-2-en-1-yl]octyl]-N-methylhydroxylamine;(10Z)-19-[hydroxy(methyl)amino]-11-octyl-10-octylidenenonadecanoic acid (CID 158716348) is N-[8-[5-[(E)-hept-1-enyl]-6-[8-[hydroxy(methyl)amino]octyl]-4-pentylcyclohex-2-en-1-yl]octyl]-N-methylhydroxylamine;(10Z)-19-[hydroxy(methyl)amino]-11-octyl-10-octylidenenonadecanoic acid.
What is the SMILES notation for N-[8-[5-[(E)-hept-1-enyl]-6-[8-[hydroxy(methyl)amino]octyl]-4-pentylcyclohex-2-en-1-yl]octyl]-N-methylhydroxylamine;(10Z)-19-[hydroxy(methyl)amino]-11-octyl-10-octylidenenonadecanoic acid?
The canonical SMILES for N-[8-[5-[(E)-hept-1-enyl]-6-[8-[hydroxy(methyl)amino]octyl]-4-pentylcyclohex-2-en-1-yl]octyl]-N-methylhydroxylamine;(10Z)-19-[hydroxy(methyl)amino]-11-octyl-10-octylidenenonadecanoic acid is CCCCC/C=C/C1C(CCCCC)C=CC(CCCCCCCCN(C)O)C1CCCCCCCCN(C)O.CCCCCCC/C=C(/CCCCCCCCC(=O)O)C(CCCCCCCC)CCCCCCCCN(C)O.
What is the InChIKey of N-[8-[5-[(E)-hept-1-enyl]-6-[8-[hydroxy(methyl)amino]octyl]-4-pentylcyclohex-2-en-1-yl]octyl]-N-methylhydroxylamine;(10Z)-19-[hydroxy(methyl)amino]-11-octyl-10-octylidenenonadecanoic acid?
The InChIKey is IJIYIDFLLNWCKF-OCRWKVANSA-N. The full InChI is InChI=1S/C36H70N2O2.C36H71NO3/c1-5-7-9-14-21-27-35-33(25-19-8-6-2)29-30-34(26-20-15-10-12-17-23-31-37(3)39)36(35)28-22-16-11-13-18-24-32-38(4)40;1-4-6-8-10-16-22-28-34(30-24-18-12-13-20-26-32-36(38)39)35(29-23-17-11-9-7-5-2)31-25-19-14-15-21-27-33-37(3)40/h21,27,29-30,33-36,39-40H,5-20,22-26,28,31-32H2,1-4H3;28,35,40H,4-27,29-33H2,1-3H3,(H,38,39)/b27-21+;34-28-.
What are the key properties of N-[8-[5-[(E)-hept-1-enyl]-6-[8-[hydroxy(methyl)amino]octyl]-4-pentylcyclohex-2-en-1-yl]octyl]-N-methylhydroxylamine;(10Z)-19-[hydroxy(methyl)amino]-11-octyl-10-octylidenenonadecanoic acid?
N-[8-[5-[(E)-hept-1-enyl]-6-[8-[hydroxy(methyl)amino]octyl]-4-pentylcyclohex-2-en-1-yl]octyl]-N-methylhydroxylamine;(10Z)-19-[hydroxy(methyl)amino]-11-octyl-10-octylidenenonadecanoic acid has a molecular weight of 1128.94 g/mol, XLogP of 22.74, 59 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[5-[(E)-hept-1-enyl]-6-[8-[hydroxy(methyl)amino]octyl]-4-pentylcyclohex-2-en-1-yl]octyl]-N-methylhydroxylamine;(10Z)-19-[hydroxy(methyl)amino]-11-octyl-10-octylidenenonadecanoic acid is sourced from PubChem (CID 158716348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).