N-[1,5-bis(4-heptoxyphenyl)-5-hydroxyiminopentylidene]hydroxylamine

C31H46N2O4 — CID 3094830

IUPACN-[1,5-bis(4-heptoxyphenyl)-5-hydroxyiminopentylidene]hydroxylamine
SMILESCCCCCCCOc1ccc(C(CCCC(=NO)c2ccc(OCCCCCCC)cc2)=NO)cc1
InChIInChI=1S/C31H46N2O4/c1-3-5-7-9-11-24-36-28-20-16-26(17-21-28)30(32-34)14-13-15-31(33-35)27-18-22-29(23-19-27)37-25-12-10-8-6-4-2/h16-23,34-35H,3-15,24-25H2,1-2H3
InChIKeyRECOIGWSPQFBPT-UHFFFAOYSA-N
MW510.72 g/mol
LogP8.61
Rot. Bonds20

About N-[1,5-bis(4-heptoxyphenyl)-5-hydroxyiminopentylidene]hydroxylamine

N-[1,5-bis(4-heptoxyphenyl)-5-hydroxyiminopentylidene]hydroxylamine (PubChem CID 3094830) has the molecular formula C31H46N2O4 and a molecular weight of 510.72 g/mol. Its IUPAC name is N-[1,5-bis(4-heptoxyphenyl)-5-hydroxyiminopentylidene]hydroxylamine.

Molecular Properties

Compound NameN-[1,5-bis(4-heptoxyphenyl)-5-hydroxyiminopentylidene]hydroxylamine
PubChem CID3094830
Molecular FormulaC31H46N2O4
Molecular Weight510.72 g/mol
Exact Mass510.35
IUPAC NameN-[1,5-bis(4-heptoxyphenyl)-5-hydroxyiminopentylidene]hydroxylamine
SMILESCCCCCCCOc1ccc(C(CCCC(=NO)c2ccc(OCCCCCCC)cc2)=NO)cc1
InChIInChI=1S/C31H46N2O4/c1-3-5-7-9-11-24-36-28-20-16-26(17-21-28)30(32-34)14-13-15-31(33-35)27-18-22-29(23-19-27)37-25-12-10-8-6-4-2/h16-23,34-35H,3-15,24-25H2,1-2H3
InChIKeyRECOIGWSPQFBPT-UHFFFAOYSA-N
XLogP8.61
TPSA83.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.72
LogP ≤ 58.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

(NE)-N-[(10E)-1,10-bis(4-hexoxyphenyl)-10-hydroxyiminodecylidene]hydroxylamine
CID 5362368
[4-(C-butyl-N-hydroxycarbonimidoyl)phenyl] 4-octoxybenzoate
CID 5140283
N-[1-(3-butoxyphenyl)tetradecylidene]hydroxylamine
CID 71832094
1-octoxy-4-[1,2,2-tris(4-octoxyphenyl)ethenyl]benzene
CID 177402609
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
(NZ)-N-[(4-methoxyphenyl)-(4-octoxyphenyl)methylidene]hydroxylamine
CID 6087643
4-[(Z)-N-hydroxy-C-undecylcarbonimidoyl]phenol
CID 136661885
1,4-dipentoxybenzene
CID 18314717
N-[1-(4-butoxyphenyl)ethylidene]hydroxylamine
CID 74865969
(NE)-N-(1-phenyldodecylidene)hydroxylamine
CID 6013511
(NE)-N-(1-phenyltetradecylidene)hydroxylamine
CID 6283340

Frequently Asked Questions

What is the IUPAC name of N-[1,5-bis(4-heptoxyphenyl)-5-hydroxyiminopentylidene]hydroxylamine?
The IUPAC name of N-[1,5-bis(4-heptoxyphenyl)-5-hydroxyiminopentylidene]hydroxylamine (CID 3094830) is N-[1,5-bis(4-heptoxyphenyl)-5-hydroxyiminopentylidene]hydroxylamine.
What is the SMILES notation for N-[1,5-bis(4-heptoxyphenyl)-5-hydroxyiminopentylidene]hydroxylamine?
The canonical SMILES for N-[1,5-bis(4-heptoxyphenyl)-5-hydroxyiminopentylidene]hydroxylamine is CCCCCCCOc1ccc(C(CCCC(=NO)c2ccc(OCCCCCCC)cc2)=NO)cc1.
What is the InChIKey of N-[1,5-bis(4-heptoxyphenyl)-5-hydroxyiminopentylidene]hydroxylamine?
The InChIKey is RECOIGWSPQFBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N2O4/c1-3-5-7-9-11-24-36-28-20-16-26(17-21-28)30(32-34)14-13-15-31(33-35)27-18-22-29(23-19-27)37-25-12-10-8-6-4-2/h16-23,34-35H,3-15,24-25H2,1-2H3.
What are the key properties of N-[1,5-bis(4-heptoxyphenyl)-5-hydroxyiminopentylidene]hydroxylamine?
N-[1,5-bis(4-heptoxyphenyl)-5-hydroxyiminopentylidene]hydroxylamine has a molecular weight of 510.72 g/mol, XLogP of 8.61, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,5-bis(4-heptoxyphenyl)-5-hydroxyiminopentylidene]hydroxylamine is sourced from PubChem (CID 3094830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).