N-butyl-N-[3-[8-[3-(dibutylamino)propoxy]dibenzothiophen-2-yl]oxypropyl]butan-1-amine;hydrochloride

C34H55ClN2O2S — CID 90678293

IUPACN-butyl-N-[3-[8-[3-(dibutylamino)propoxy]dibenzothiophen-2-yl]oxypropyl]butan-1-amine;hydrochloride
SMILESCCCCN(CCCC)CCCOc1ccc2sc3ccc(OCCCN(CCCC)CCCC)cc3c2c1.Cl
InChIInChI=1S/C34H54N2O2S.ClH/c1-5-9-19-35(20-10-6-2)23-13-25-37-29-15-17-33-31(27-29)32-28-30(16-18-34(32)39-33)38-26-14-24-36(21-11-7-3)22-12-8-4;/h15-18,27-28H,5-14,19-26H2,1-4H3;1H
InChIKeyMKFUNQRQUSGAML-UHFFFAOYSA-N
MW591.35 g/mol
LogP9.82
Rot. Bonds22

About N-butyl-N-[3-[8-[3-(dibutylamino)propoxy]dibenzothiophen-2-yl]oxypropyl]butan-1-amine;hydrochloride

N-butyl-N-[3-[8-[3-(dibutylamino)propoxy]dibenzothiophen-2-yl]oxypropyl]butan-1-amine;hydrochloride (PubChem CID 90678293) has the molecular formula C34H55ClN2O2S and a molecular weight of 591.35 g/mol. Its IUPAC name is N-butyl-N-[3-[8-[3-(dibutylamino)propoxy]dibenzothiophen-2-yl]oxypropyl]butan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-butyl-N-[3-[8-[3-(dibutylamino)propoxy]dibenzothiophen-2-yl]oxypropyl]butan-1-amine;hydrochloride
PubChem CID90678293
Molecular FormulaC34H55ClN2O2S
Molecular Weight591.35 g/mol
Exact Mass590.37
IUPAC NameN-butyl-N-[3-[8-[3-(dibutylamino)propoxy]dibenzothiophen-2-yl]oxypropyl]butan-1-amine;hydrochloride
SMILESCCCCN(CCCC)CCCOc1ccc2sc3ccc(OCCCN(CCCC)CCCC)cc3c2c1.Cl
InChIInChI=1S/C34H54N2O2S.ClH/c1-5-9-19-35(20-10-6-2)23-13-25-37-29-15-17-33-31(27-29)32-28-30(16-18-34(32)39-33)38-26-14-24-36(21-11-7-3)22-12-8-4;/h15-18,27-28H,5-14,19-26H2,1-4H3;1H
InChIKeyMKFUNQRQUSGAML-UHFFFAOYSA-N
XLogP9.82
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.35
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[3-[8-[3-(dibutylamino)propoxy]dibenzothiophen-2-yl]oxypropyl]butan-1-amine;hydrochloride?
The IUPAC name of N-butyl-N-[3-[8-[3-(dibutylamino)propoxy]dibenzothiophen-2-yl]oxypropyl]butan-1-amine;hydrochloride (CID 90678293) is N-butyl-N-[3-[8-[3-(dibutylamino)propoxy]dibenzothiophen-2-yl]oxypropyl]butan-1-amine;hydrochloride.
What is the SMILES notation for N-butyl-N-[3-[8-[3-(dibutylamino)propoxy]dibenzothiophen-2-yl]oxypropyl]butan-1-amine;hydrochloride?
The canonical SMILES for N-butyl-N-[3-[8-[3-(dibutylamino)propoxy]dibenzothiophen-2-yl]oxypropyl]butan-1-amine;hydrochloride is CCCCN(CCCC)CCCOc1ccc2sc3ccc(OCCCN(CCCC)CCCC)cc3c2c1.Cl.
What is the InChIKey of N-butyl-N-[3-[8-[3-(dibutylamino)propoxy]dibenzothiophen-2-yl]oxypropyl]butan-1-amine;hydrochloride?
The InChIKey is MKFUNQRQUSGAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54N2O2S.ClH/c1-5-9-19-35(20-10-6-2)23-13-25-37-29-15-17-33-31(27-29)32-28-30(16-18-34(32)39-33)38-26-14-24-36(21-11-7-3)22-12-8-4;/h15-18,27-28H,5-14,19-26H2,1-4H3;1H.
What are the key properties of N-butyl-N-[3-[8-[3-(dibutylamino)propoxy]dibenzothiophen-2-yl]oxypropyl]butan-1-amine;hydrochloride?
N-butyl-N-[3-[8-[3-(dibutylamino)propoxy]dibenzothiophen-2-yl]oxypropyl]butan-1-amine;hydrochloride has a molecular weight of 591.35 g/mol, XLogP of 9.82, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[3-[8-[3-(dibutylamino)propoxy]dibenzothiophen-2-yl]oxypropyl]butan-1-amine;hydrochloride is sourced from PubChem (CID 90678293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).