ethyl-methyl-propyl-[2-(9H-xanthene-9-carbonyloxy)pentyl]azanium

C25H34NO3+ — CID 91388345

IUPACethyl-methyl-propyl-[2-(9H-xanthene-9-carbonyloxy)pentyl]azanium
SMILESCCCC(C[N+](C)(CC)CCC)OC(=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C25H34NO3/c1-5-12-19(18-26(4,7-3)17-6-2)28-25(27)24-20-13-8-10-15-22(20)29-23-16-11-9-14-21(23)24/h8-11,13-16,19,24H,5-7,12,17-18H2,1-4H3/q+1
InChIKeyKVRBZAYPNXSEJX-UHFFFAOYSA-N
MW396.55 g/mol
LogP5.51
Rot. Bonds9

About ethyl-methyl-propyl-[2-(9H-xanthene-9-carbonyloxy)pentyl]azanium

ethyl-methyl-propyl-[2-(9H-xanthene-9-carbonyloxy)pentyl]azanium (PubChem CID 91388345) has the molecular formula C25H34NO3+ and a molecular weight of 396.55 g/mol. Its IUPAC name is ethyl-methyl-propyl-[2-(9H-xanthene-9-carbonyloxy)pentyl]azanium.

Molecular Properties

Compound Nameethyl-methyl-propyl-[2-(9H-xanthene-9-carbonyloxy)pentyl]azanium
PubChem CID91388345
Molecular FormulaC25H34NO3+
Molecular Weight396.55 g/mol
Exact Mass396.25
IUPAC Nameethyl-methyl-propyl-[2-(9H-xanthene-9-carbonyloxy)pentyl]azanium
SMILESCCCC(C[N+](C)(CC)CCC)OC(=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C25H34NO3/c1-5-12-19(18-26(4,7-3)17-6-2)28-25(27)24-20-13-8-10-15-22(20)29-23-16-11-9-14-21(23)24/h8-11,13-16,19,24H,5-7,12,17-18H2,1-4H3/q+1
InChIKeyKVRBZAYPNXSEJX-UHFFFAOYSA-N
XLogP5.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.55
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl-methyl-propyl-[2-(9H-xanthene-9-carbonyloxy)pentyl]azanium?
The IUPAC name of ethyl-methyl-propyl-[2-(9H-xanthene-9-carbonyloxy)pentyl]azanium (CID 91388345) is ethyl-methyl-propyl-[2-(9H-xanthene-9-carbonyloxy)pentyl]azanium.
What is the SMILES notation for ethyl-methyl-propyl-[2-(9H-xanthene-9-carbonyloxy)pentyl]azanium?
The canonical SMILES for ethyl-methyl-propyl-[2-(9H-xanthene-9-carbonyloxy)pentyl]azanium is CCCC(C[N+](C)(CC)CCC)OC(=O)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of ethyl-methyl-propyl-[2-(9H-xanthene-9-carbonyloxy)pentyl]azanium?
The InChIKey is KVRBZAYPNXSEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34NO3/c1-5-12-19(18-26(4,7-3)17-6-2)28-25(27)24-20-13-8-10-15-22(20)29-23-16-11-9-14-21(23)24/h8-11,13-16,19,24H,5-7,12,17-18H2,1-4H3/q+1.
What are the key properties of ethyl-methyl-propyl-[2-(9H-xanthene-9-carbonyloxy)pentyl]azanium?
ethyl-methyl-propyl-[2-(9H-xanthene-9-carbonyloxy)pentyl]azanium has a molecular weight of 396.55 g/mol, XLogP of 5.51, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-methyl-propyl-[2-(9H-xanthene-9-carbonyloxy)pentyl]azanium is sourced from PubChem (CID 91388345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).