9H-fluoren-9-ylmethyl N-(3-aminopropyl)-N-[4-[3-aminopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]butyl]carbamate;dihydrochloride

C40H48Cl2N4O4 — CID 121233598

IUPAC9H-fluoren-9-ylmethyl N-(3-aminopropyl)-N-[4-[3-aminopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]butyl]carbamate;dihydrochloride
SMILESCl.Cl.NCCCN(CCCCN(CCCN)C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C40H46N4O4.2ClH/c41-21-11-25-43(39(45)47-27-37-33-17-5-1-13-29(33)30-14-2-6-18-34(30)37)23-9-10-24-44(26-12-22-42)40(46)48-28-38-35-19-7-3-15-31(35)32-16-4-8-20-36(32)38;;/h1-8,13-20,37-38H,9-12,21-28,41-42H2;2*1H
InChIKeyQESGHJAMHMBANA-UHFFFAOYSA-N
MW719.75 g/mol
LogP7.81
Rot. Bonds15

About 9H-fluoren-9-ylmethyl N-(3-aminopropyl)-N-[4-[3-aminopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]butyl]carbamate;dihydrochloride

9H-fluoren-9-ylmethyl N-(3-aminopropyl)-N-[4-[3-aminopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]butyl]carbamate;dihydrochloride (PubChem CID 121233598) has the molecular formula C40H48Cl2N4O4 and a molecular weight of 719.75 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-(3-aminopropyl)-N-[4-[3-aminopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]butyl]carbamate;dihydrochloride.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-(3-aminopropyl)-N-[4-[3-aminopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]butyl]carbamate;dihydrochloride
PubChem CID121233598
Molecular FormulaC40H48Cl2N4O4
Molecular Weight719.75 g/mol
Exact Mass718.31
IUPAC Name9H-fluoren-9-ylmethyl N-(3-aminopropyl)-N-[4-[3-aminopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]butyl]carbamate;dihydrochloride
SMILESCl.Cl.NCCCN(CCCCN(CCCN)C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C40H46N4O4.2ClH/c41-21-11-25-43(39(45)47-27-37-33-17-5-1-13-29(33)30-14-2-6-18-34(30)37)23-9-10-24-44(26-12-22-42)40(46)48-28-38-35-19-7-3-15-31(35)32-16-4-8-20-36(32)38;;/h1-8,13-20,37-38H,9-12,21-28,41-42H2;2*1H
InChIKeyQESGHJAMHMBANA-UHFFFAOYSA-N
XLogP7.81
TPSA111.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.75
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-aminopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]ethylsulfanylphosphonic acid
CID 170900524
9H-fluoren-9-ylmethyl N,N-bis[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 178135145
2-[9H-fluoren-9-ylmethoxycarbonyl(pentyl)amino]acetic acid
CID 125449008
9H-fluoren-9-ylmethyl N-amino-N-methylcarbamate
CID 10563828
9H-fluoren-9-ylmethyl N-hydroxy-N-propylcarbamate
CID 86810454
9H-fluoren-9-ylmethyl N-(2-aminoethyl)-N-[2-[2-(2-azidoethoxy)ethoxy]ethyl]carbamate
CID 176817151
3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl-(9H-fluoren-9-ylmethyl)carbamic acid;hydrochloride
CID 121333145
9H-fluoren-9-ylmethyl N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)carbamate
CID 107483352
2-[3-(difluoromethoxy)propyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
CID 172529362
9H-fluoren-9-ylmethyl carbonofluoridate
CID 10131014
9H-fluoren-9-ylmethyl carbamate;hydrochloride
CID 66959107
benzyl N-(2-aminoethyl)-N-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]carbamate
CID 170591204

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-(3-aminopropyl)-N-[4-[3-aminopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]butyl]carbamate;dihydrochloride?
The IUPAC name of 9H-fluoren-9-ylmethyl N-(3-aminopropyl)-N-[4-[3-aminopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]butyl]carbamate;dihydrochloride (CID 121233598) is 9H-fluoren-9-ylmethyl N-(3-aminopropyl)-N-[4-[3-aminopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]butyl]carbamate;dihydrochloride.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-(3-aminopropyl)-N-[4-[3-aminopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]butyl]carbamate;dihydrochloride?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-(3-aminopropyl)-N-[4-[3-aminopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]butyl]carbamate;dihydrochloride is Cl.Cl.NCCCN(CCCCN(CCCN)C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-(3-aminopropyl)-N-[4-[3-aminopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]butyl]carbamate;dihydrochloride?
The InChIKey is QESGHJAMHMBANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N4O4.2ClH/c41-21-11-25-43(39(45)47-27-37-33-17-5-1-13-29(33)30-14-2-6-18-34(30)37)23-9-10-24-44(26-12-22-42)40(46)48-28-38-35-19-7-3-15-31(35)32-16-4-8-20-36(32)38;;/h1-8,13-20,37-38H,9-12,21-28,41-42H2;2*1H.
What are the key properties of 9H-fluoren-9-ylmethyl N-(3-aminopropyl)-N-[4-[3-aminopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]butyl]carbamate;dihydrochloride?
9H-fluoren-9-ylmethyl N-(3-aminopropyl)-N-[4-[3-aminopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]butyl]carbamate;dihydrochloride has a molecular weight of 719.75 g/mol, XLogP of 7.81, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-(3-aminopropyl)-N-[4-[3-aminopropyl(9H-fluoren-9-ylmethoxycarbonyl)amino]butyl]carbamate;dihydrochloride is sourced from PubChem (CID 121233598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).