[3-(azepan-1-yl)propoxy-[2-(4,4-dioctoxybutanoyloxymethyl)-3-prop-2-enoyloxypropoxy]methylidene]oxidanium

C37H68NO9+ — CID 178021828

IUPAC[3-(azepan-1-yl)propoxy-[2-(4,4-dioctoxybutanoyloxymethyl)-3-prop-2-enoyloxypropoxy]methylidene]oxidanium
SMILES[H]/[O+]=C(/OCCCN1CCCCCC1)OCC(COC(=O)C=C)COC(=O)CCC(OCCCCCCCC)OCCCCCCCC
InChIInChI=1S/C37H67NO9/c1-4-7-9-11-15-19-27-42-36(43-28-20-16-12-10-8-5-2)23-22-35(40)46-31-33(30-45-34(39)6-3)32-47-37(41)44-29-21-26-38-24-17-13-14-18-25-38/h6,33,36H,3-5,7-32H2,1-2H3/p+1
InChIKeyKVKJLSHJOFGFRI-UHFFFAOYSA-O
MW670.95 g/mol
LogP7.49
Rot. Bonds30

About [3-(azepan-1-yl)propoxy-[2-(4,4-dioctoxybutanoyloxymethyl)-3-prop-2-enoyloxypropoxy]methylidene]oxidanium

[3-(azepan-1-yl)propoxy-[2-(4,4-dioctoxybutanoyloxymethyl)-3-prop-2-enoyloxypropoxy]methylidene]oxidanium (PubChem CID 178021828) has the molecular formula C37H68NO9+ and a molecular weight of 670.95 g/mol. Its IUPAC name is [3-(azepan-1-yl)propoxy-[2-(4,4-dioctoxybutanoyloxymethyl)-3-prop-2-enoyloxypropoxy]methylidene]oxidanium.

Molecular Properties

Compound Name[3-(azepan-1-yl)propoxy-[2-(4,4-dioctoxybutanoyloxymethyl)-3-prop-2-enoyloxypropoxy]methylidene]oxidanium
PubChem CID178021828
Molecular FormulaC37H68NO9+
Molecular Weight670.95 g/mol
Exact Mass670.49
IUPAC Name[3-(azepan-1-yl)propoxy-[2-(4,4-dioctoxybutanoyloxymethyl)-3-prop-2-enoyloxypropoxy]methylidene]oxidanium
SMILES[H]/[O+]=C(/OCCCN1CCCCCC1)OCC(COC(=O)C=C)COC(=O)CCC(OCCCCCCCC)OCCCCCCCC
InChIInChI=1S/C37H67NO9/c1-4-7-9-11-15-19-27-42-36(43-28-20-16-12-10-8-5-2)23-22-35(40)46-31-33(30-45-34(39)6-3)32-47-37(41)44-29-21-26-38-24-17-13-14-18-25-38/h6,33,36H,3-5,7-32H2,1-2H3/p+1
InChIKeyKVKJLSHJOFGFRI-UHFFFAOYSA-O
XLogP7.49
TPSA114.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.95
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(4,4-dioctoxybutanoyloxymethyl)-3-(3-piperidin-1-ylpropylcarbamoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 170917806
[2-[4,4-bis(3-cyclohexylpropoxy)butanoyloxymethyl]-3-(4-pyrrolidin-1-ylbutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 160731846
7-(4,4-diheptoxybutanoyloxy)heptyl 1-[5-(4,4-dioctoxybutanoyloxy)pentyl]-4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate
CID 178117506
[2-[4,4-bis(3,7-dimethyloct-6-enoxy)butanoyloxymethyl]-3-(4-piperidin-1-ylbutoxycarbonyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 159628800
[2-[2-(azetidin-1-yl)ethylcarbamoyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 170917994
non-2-enyl 9-[1-(9-non-2-enoxy-9-oxononoxy)-5-pyrrolidin-1-ylpentoxy]nonanoate
CID 123852655
8-O-heptadecan-9-yl 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] octanedioate
CID 162764275
dodecyl 3-piperidin-1-ylpropanoate
CID 91554899
12-O-[2-(4,4-dioctoxybutanoyloxymethyl)-3-hydroxypropyl] 1-O-pentyl dodecanedioate
CID 155246040
bis(4-butyldecyl) 10-(4-piperidin-1-ylbutoxy)nonadecanedioate
CID 118403633
[(8Z,11Z)-heptadeca-8,11-dienyl] 1-[4-(4,4-dioctoxybutanoyloxy)butyl]-4-(3-pyrrolidin-1-ylpropoxy)pyrrolidine-2-carboxylate
CID 177227089
2-[3-[[(9Z,12Z)-octadeca-9,12-dienyl]-(3-pyrrolidin-1-ylpropyl)amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate
CID 171658666

Frequently Asked Questions

What is the IUPAC name of [3-(azepan-1-yl)propoxy-[2-(4,4-dioctoxybutanoyloxymethyl)-3-prop-2-enoyloxypropoxy]methylidene]oxidanium?
The IUPAC name of [3-(azepan-1-yl)propoxy-[2-(4,4-dioctoxybutanoyloxymethyl)-3-prop-2-enoyloxypropoxy]methylidene]oxidanium (CID 178021828) is [3-(azepan-1-yl)propoxy-[2-(4,4-dioctoxybutanoyloxymethyl)-3-prop-2-enoyloxypropoxy]methylidene]oxidanium.
What is the SMILES notation for [3-(azepan-1-yl)propoxy-[2-(4,4-dioctoxybutanoyloxymethyl)-3-prop-2-enoyloxypropoxy]methylidene]oxidanium?
The canonical SMILES for [3-(azepan-1-yl)propoxy-[2-(4,4-dioctoxybutanoyloxymethyl)-3-prop-2-enoyloxypropoxy]methylidene]oxidanium is [H]/[O+]=C(/OCCCN1CCCCCC1)OCC(COC(=O)C=C)COC(=O)CCC(OCCCCCCCC)OCCCCCCCC.
What is the InChIKey of [3-(azepan-1-yl)propoxy-[2-(4,4-dioctoxybutanoyloxymethyl)-3-prop-2-enoyloxypropoxy]methylidene]oxidanium?
The InChIKey is KVKJLSHJOFGFRI-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H67NO9/c1-4-7-9-11-15-19-27-42-36(43-28-20-16-12-10-8-5-2)23-22-35(40)46-31-33(30-45-34(39)6-3)32-47-37(41)44-29-21-26-38-24-17-13-14-18-25-38/h6,33,36H,3-5,7-32H2,1-2H3/p+1.
What are the key properties of [3-(azepan-1-yl)propoxy-[2-(4,4-dioctoxybutanoyloxymethyl)-3-prop-2-enoyloxypropoxy]methylidene]oxidanium?
[3-(azepan-1-yl)propoxy-[2-(4,4-dioctoxybutanoyloxymethyl)-3-prop-2-enoyloxypropoxy]methylidene]oxidanium has a molecular weight of 670.95 g/mol, XLogP of 7.49, 30 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(azepan-1-yl)propoxy-[2-(4,4-dioctoxybutanoyloxymethyl)-3-prop-2-enoyloxypropoxy]methylidene]oxidanium is sourced from PubChem (CID 178021828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).