ethane;6-ethyl-3-methoxy-1-propylcyclohexa-1,3-diene;methylphosphane;N,3,6-tripropylnonan-1-amine

C33H70NOP — CID 142248605

IUPACethane;6-ethyl-3-methoxy-1-propylcyclohexa-1,3-diene;methylphosphane;N,3,6-tripropylnonan-1-amine
SMILESCC.CCCC1=CC(OC)=CCC1CC.CCCNCCC(CCC)CCC(CCC)CCC.CP
InChIInChI=1S/C18H39N.C12H20O.C2H6.CH5P/c1-5-9-17(10-6-2)12-13-18(11-7-3)14-16-19-15-8-4;1-4-6-11-9-12(13-3)8-7-10(11)5-2;2*1-2/h17-19H,5-16H2,1-4H3;8-10H,4-7H2,1-3H3;1-2H3;2H2,1H3
InChIKeyVWRZQCWZHGATDV-UHFFFAOYSA-N
MW527.90 g/mol
LogP10.98
Rot. Bonds18

About ethane;6-ethyl-3-methoxy-1-propylcyclohexa-1,3-diene;methylphosphane;N,3,6-tripropylnonan-1-amine

ethane;6-ethyl-3-methoxy-1-propylcyclohexa-1,3-diene;methylphosphane;N,3,6-tripropylnonan-1-amine (PubChem CID 142248605) has the molecular formula C33H70NOP and a molecular weight of 527.90 g/mol. Its IUPAC name is ethane;6-ethyl-3-methoxy-1-propylcyclohexa-1,3-diene;methylphosphane;N,3,6-tripropylnonan-1-amine.

Molecular Properties

Compound Nameethane;6-ethyl-3-methoxy-1-propylcyclohexa-1,3-diene;methylphosphane;N,3,6-tripropylnonan-1-amine
PubChem CID142248605
Molecular FormulaC33H70NOP
Molecular Weight527.90 g/mol
Exact Mass527.52
IUPAC Nameethane;6-ethyl-3-methoxy-1-propylcyclohexa-1,3-diene;methylphosphane;N,3,6-tripropylnonan-1-amine
SMILESCC.CCCC1=CC(OC)=CCC1CC.CCCNCCC(CCC)CCC(CCC)CCC.CP
InChIInChI=1S/C18H39N.C12H20O.C2H6.CH5P/c1-5-9-17(10-6-2)12-13-18(11-7-3)14-16-19-15-8-4;1-4-6-11-9-12(13-3)8-7-10(11)5-2;2*1-2/h17-19H,5-16H2,1-4H3;8-10H,4-7H2,1-3H3;1-2H3;2H2,1H3
InChIKeyVWRZQCWZHGATDV-UHFFFAOYSA-N
XLogP10.98
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.90
LogP ≤ 510.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(6-methoxy-3a,4-dihydro-3H-inden-1-yl)ethyl]henicos-1-en-2-amine
CID 137414289
3-(2-methoxycyclohexa-1,3-dien-1-yl)-N-methylbutan-1-amine
CID 144986117
2-[2-[(2R)-1-(4-methoxycyclobuta-1,3-dien-1-yl)propan-2-yl]cyclohexen-1-yl]-N-methylethanamine
CID 163898762
carbanide;2-ethyl-N-[3-(4-heptyl-3-methoxybenzene-6-id-1-yl)propyl]butan-1-amine;scandium
CID 167514389
(1S)-5-ethyl-3-[(E,6Z)-6-ethylidene-9-methyldec-3-en-2-yl]-4-methoxy-N,6-dimethylcyclohexa-2,4-dien-1-amine
CID 174023376

Frequently Asked Questions

What is the IUPAC name of ethane;6-ethyl-3-methoxy-1-propylcyclohexa-1,3-diene;methylphosphane;N,3,6-tripropylnonan-1-amine?
The IUPAC name of ethane;6-ethyl-3-methoxy-1-propylcyclohexa-1,3-diene;methylphosphane;N,3,6-tripropylnonan-1-amine (CID 142248605) is ethane;6-ethyl-3-methoxy-1-propylcyclohexa-1,3-diene;methylphosphane;N,3,6-tripropylnonan-1-amine.
What is the SMILES notation for ethane;6-ethyl-3-methoxy-1-propylcyclohexa-1,3-diene;methylphosphane;N,3,6-tripropylnonan-1-amine?
The canonical SMILES for ethane;6-ethyl-3-methoxy-1-propylcyclohexa-1,3-diene;methylphosphane;N,3,6-tripropylnonan-1-amine is CC.CCCC1=CC(OC)=CCC1CC.CCCNCCC(CCC)CCC(CCC)CCC.CP.
What is the InChIKey of ethane;6-ethyl-3-methoxy-1-propylcyclohexa-1,3-diene;methylphosphane;N,3,6-tripropylnonan-1-amine?
The InChIKey is VWRZQCWZHGATDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N.C12H20O.C2H6.CH5P/c1-5-9-17(10-6-2)12-13-18(11-7-3)14-16-19-15-8-4;1-4-6-11-9-12(13-3)8-7-10(11)5-2;2*1-2/h17-19H,5-16H2,1-4H3;8-10H,4-7H2,1-3H3;1-2H3;2H2,1H3.
What are the key properties of ethane;6-ethyl-3-methoxy-1-propylcyclohexa-1,3-diene;methylphosphane;N,3,6-tripropylnonan-1-amine?
ethane;6-ethyl-3-methoxy-1-propylcyclohexa-1,3-diene;methylphosphane;N,3,6-tripropylnonan-1-amine has a molecular weight of 527.90 g/mol, XLogP of 10.98, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-ethyl-3-methoxy-1-propylcyclohexa-1,3-diene;methylphosphane;N,3,6-tripropylnonan-1-amine is sourced from PubChem (CID 142248605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).