3-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]butoxy]propylazanium chloride

C25H35ClN2O4 — CID 146015289

IUPAC3-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]butoxy]propylazanium chloride
SMILES[Cl-].[NH3+]CCCOCCCCOCCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H34N2O4.ClH/c26-13-7-17-29-15-5-6-16-30-18-8-14-27-25(28)31-19-24-22-11-3-1-9-20(22)21-10-2-4-12-23(21)24;/h1-4,9-12,24H,5-8,13-19,26H2,(H,27,28);1H
InChIKeySQVCMAXUAUKLTO-UHFFFAOYSA-N
MW463.02 g/mol
LogP0.36
Rot. Bonds14

About 3-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]butoxy]propylazanium chloride

3-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]butoxy]propylazanium chloride (PubChem CID 146015289) has the molecular formula C25H35ClN2O4 and a molecular weight of 463.02 g/mol. Its IUPAC name is 3-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]butoxy]propylazanium chloride.

Molecular Properties

Compound Name3-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]butoxy]propylazanium chloride
PubChem CID146015289
Molecular FormulaC25H35ClN2O4
Molecular Weight463.02 g/mol
Exact Mass462.23
IUPAC Name3-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]butoxy]propylazanium chloride
SMILES[Cl-].[NH3+]CCCOCCCCOCCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H34N2O4.ClH/c26-13-7-17-29-15-5-6-16-30-18-8-14-27-25(28)31-19-24-22-11-3-1-9-20(22)21-10-2-4-12-23(21)24;/h1-4,9-12,24H,5-8,13-19,26H2,(H,27,28);1H
InChIKeySQVCMAXUAUKLTO-UHFFFAOYSA-N
XLogP0.36
TPSA84.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.02
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[3-(3-aminopropoxy)propyl]carbamate
CID 142240422
9H-fluoren-9-ylmethyl N-[2-(2-aminoethoxy)ethyl]carbamate;hydrochloride
CID 2756222
9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154803547
2-[2-[3-[2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetic acid
CID 68671460
9H-fluoren-9-ylmethyl N-[3-(2,3-dihydroxypropoxy)propyl]carbamate
CID 58969842
9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 171617165
9H-fluoren-9-ylmethyl N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]carbamate;hydrochloride
CID 11648094
9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 134528524
9H-fluoren-9-ylmethyl N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]carbamate
CID 17039577
9H-fluoren-9-ylmethyl N-(2-propoxyethyl)carbamate
CID 23569178
2-[2-[3-[2-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]acetate
CID 159342393
9H-fluoren-9-ylmethyl N-(12-aminododecyl)carbamate
CID 139208955

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]butoxy]propylazanium chloride?
The IUPAC name of 3-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]butoxy]propylazanium chloride (CID 146015289) is 3-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]butoxy]propylazanium chloride.
What is the SMILES notation for 3-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]butoxy]propylazanium chloride?
The canonical SMILES for 3-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]butoxy]propylazanium chloride is [Cl-].[NH3+]CCCOCCCCOCCCNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]butoxy]propylazanium chloride?
The InChIKey is SQVCMAXUAUKLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4.ClH/c26-13-7-17-29-15-5-6-16-30-18-8-14-27-25(28)31-19-24-22-11-3-1-9-20(22)21-10-2-4-12-23(21)24;/h1-4,9-12,24H,5-8,13-19,26H2,(H,27,28);1H.
What are the key properties of 3-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]butoxy]propylazanium chloride?
3-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]butoxy]propylazanium chloride has a molecular weight of 463.02 g/mol, XLogP of 0.36, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]butoxy]propylazanium chloride is sourced from PubChem (CID 146015289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).