[4-[1-[2-(7-aminoheptyl)cyclopropyl]heptadecan-8-yloxy]-4-oxobutyl]-trimethylazanium

C34H69N2O2+ — CID 153294637

IUPAC[4-[1-[2-(7-aminoheptyl)cyclopropyl]heptadecan-8-yloxy]-4-oxobutyl]-trimethylazanium
SMILESCCCCCCCCCC(CCCCCCCC1CC1CCCCCCCN)OC(=O)CCC[N+](C)(C)C
InChIInChI=1S/C34H69N2O2/c1-5-6-7-8-9-14-19-25-33(38-34(37)27-22-29-36(2,3)4)26-20-15-10-12-17-23-31-30-32(31)24-18-13-11-16-21-28-35/h31-33H,5-30,35H2,1-4H3/q+1
InChIKeyJDERFWZNEFZTCU-UHFFFAOYSA-N
MW537.94 g/mol
LogP9.19
Rot. Bonds28

About [4-[1-[2-(7-aminoheptyl)cyclopropyl]heptadecan-8-yloxy]-4-oxobutyl]-trimethylazanium

[4-[1-[2-(7-aminoheptyl)cyclopropyl]heptadecan-8-yloxy]-4-oxobutyl]-trimethylazanium (PubChem CID 153294637) has the molecular formula C34H69N2O2+ and a molecular weight of 537.94 g/mol. Its IUPAC name is [4-[1-[2-(7-aminoheptyl)cyclopropyl]heptadecan-8-yloxy]-4-oxobutyl]-trimethylazanium.

Molecular Properties

Compound Name[4-[1-[2-(7-aminoheptyl)cyclopropyl]heptadecan-8-yloxy]-4-oxobutyl]-trimethylazanium
PubChem CID153294637
Molecular FormulaC34H69N2O2+
Molecular Weight537.94 g/mol
Exact Mass537.54
IUPAC Name[4-[1-[2-(7-aminoheptyl)cyclopropyl]heptadecan-8-yloxy]-4-oxobutyl]-trimethylazanium
SMILESCCCCCCCCCC(CCCCCCCC1CC1CCCCCCCN)OC(=O)CCC[N+](C)(C)C
InChIInChI=1S/C34H69N2O2/c1-5-6-7-8-9-14-19-25-33(38-34(37)27-22-29-36(2,3)4)26-20-15-10-12-17-23-31-30-32(31)24-18-13-11-16-21-28-35/h31-33H,5-30,35H2,1-4H3/q+1
InChIKeyJDERFWZNEFZTCU-UHFFFAOYSA-N
XLogP9.19
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.94
LogP ≤ 59.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

heptadecan-9-yl 8-aminooctanoate
CID 129073840
hexadecan-7-yl 6-aminohexanoate
CID 162516295
1,17-bis[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]heptadecan-9-yl 4-(dimethylamino)butanoate
CID 54596835
trimethyl-[4-oxo-4-[3-(7-oxo-7-pentadecan-8-yloxyheptyl)tridecoxy]butyl]azanium
CID 178118564
methyl 9-[4-(dimethylamino)butanoyloxy]-16-(2-octylcyclopropyl)hexadecanoate
CID 71815404
heptadecan-9-yl 8-[2-methoxyethyl-[8-(2-octylcyclopropyl)octyl]amino]octanoate
CID 170227426
4,5-di(tetradecanoyloxy)pentyl-trimethylazanium
CID 123885816
icosan-10-yl decanoate
CID 152733830
undecan-6-yl octadecanoate
CID 164901581
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458

Frequently Asked Questions

What is the IUPAC name of [4-[1-[2-(7-aminoheptyl)cyclopropyl]heptadecan-8-yloxy]-4-oxobutyl]-trimethylazanium?
The IUPAC name of [4-[1-[2-(7-aminoheptyl)cyclopropyl]heptadecan-8-yloxy]-4-oxobutyl]-trimethylazanium (CID 153294637) is [4-[1-[2-(7-aminoheptyl)cyclopropyl]heptadecan-8-yloxy]-4-oxobutyl]-trimethylazanium.
What is the SMILES notation for [4-[1-[2-(7-aminoheptyl)cyclopropyl]heptadecan-8-yloxy]-4-oxobutyl]-trimethylazanium?
The canonical SMILES for [4-[1-[2-(7-aminoheptyl)cyclopropyl]heptadecan-8-yloxy]-4-oxobutyl]-trimethylazanium is CCCCCCCCCC(CCCCCCCC1CC1CCCCCCCN)OC(=O)CCC[N+](C)(C)C.
What is the InChIKey of [4-[1-[2-(7-aminoheptyl)cyclopropyl]heptadecan-8-yloxy]-4-oxobutyl]-trimethylazanium?
The InChIKey is JDERFWZNEFZTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H69N2O2/c1-5-6-7-8-9-14-19-25-33(38-34(37)27-22-29-36(2,3)4)26-20-15-10-12-17-23-31-30-32(31)24-18-13-11-16-21-28-35/h31-33H,5-30,35H2,1-4H3/q+1.
What are the key properties of [4-[1-[2-(7-aminoheptyl)cyclopropyl]heptadecan-8-yloxy]-4-oxobutyl]-trimethylazanium?
[4-[1-[2-(7-aminoheptyl)cyclopropyl]heptadecan-8-yloxy]-4-oxobutyl]-trimethylazanium has a molecular weight of 537.94 g/mol, XLogP of 9.19, 28 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[2-(7-aminoheptyl)cyclopropyl]heptadecan-8-yloxy]-4-oxobutyl]-trimethylazanium is sourced from PubChem (CID 153294637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).