N,N-diethylethanamine;3-(9H-fluoren-9-ylmethoxycarbonylamino)propane-1-sulfonic acid

C24H34N2O5S — CID 21271314

IUPACN,N-diethylethanamine;3-(9H-fluoren-9-ylmethoxycarbonylamino)propane-1-sulfonic acid
SMILESCCN(CC)CC.O=C(NCCCS(=O)(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C18H19NO5S.C6H15N/c20-18(19-10-5-11-25(21,22)23)24-12-17-15-8-3-1-6-13(15)14-7-2-4-9-16(14)17;1-4-7(5-2)6-3/h1-4,6-9,17H,5,10-12H2,(H,19,20)(H,21,22,23);4-6H2,1-3H3
InChIKeyCHZPBKBABVKGQQ-UHFFFAOYSA-N
MW462.61 g/mol
LogP4.15
Rot. Bonds9

About N,N-diethylethanamine;3-(9H-fluoren-9-ylmethoxycarbonylamino)propane-1-sulfonic acid

N,N-diethylethanamine;3-(9H-fluoren-9-ylmethoxycarbonylamino)propane-1-sulfonic acid (PubChem CID 21271314) has the molecular formula C24H34N2O5S and a molecular weight of 462.61 g/mol. Its IUPAC name is N,N-diethylethanamine;3-(9H-fluoren-9-ylmethoxycarbonylamino)propane-1-sulfonic acid.

Molecular Properties

Compound NameN,N-diethylethanamine;3-(9H-fluoren-9-ylmethoxycarbonylamino)propane-1-sulfonic acid
PubChem CID21271314
Molecular FormulaC24H34N2O5S
Molecular Weight462.61 g/mol
Exact Mass462.22
IUPAC NameN,N-diethylethanamine;3-(9H-fluoren-9-ylmethoxycarbonylamino)propane-1-sulfonic acid
SMILESCCN(CC)CC.O=C(NCCCS(=O)(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C18H19NO5S.C6H15N/c20-18(19-10-5-11-25(21,22)23)24-12-17-15-8-3-1-6-13(15)14-7-2-4-9-16(14)17;1-4-7(5-2)6-3/h1-4,6-9,17H,5,10-12H2,(H,19,20)(H,21,22,23);4-6H2,1-3H3
InChIKeyCHZPBKBABVKGQQ-UHFFFAOYSA-N
XLogP4.15
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.61
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl N-(12-aminododecyl)carbamate
CID 139208955
9H-fluoren-9-ylmethyl N-(8-hydroxyoctyl)carbamate
CID 86066146
ethyl 5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
CID 157220460
9H-fluoren-9-ylmethyl N-(9-aminononyl)carbamate;hydrochloride
CID 139208949
9H-fluoren-9-ylmethyl N-[11-[11-(9H-fluoren-9-ylmethoxycarbonylamino)undecyldisulfanyl]undecyl]carbamate
CID 139936018
9H-fluoren-9-ylmethyl N-(4,4-difluorobutyl)carbamate
CID 164675149
9H-fluoren-9-ylmethyl N-[4-amino-5-(diethylamino)-5-oxopentyl]carbamate
CID 155761964
6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl 6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 21043295
9H-fluoren-9-ylmethyl N-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]ethyl]carbamate
CID 167387335
9H-fluoren-9-ylmethyl N-[5-[(2-methylpropan-2-yl)oxy]pentyl]carbamate
CID 176788717
methyl 2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 71250242
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid
CID 90132724

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;3-(9H-fluoren-9-ylmethoxycarbonylamino)propane-1-sulfonic acid?
The IUPAC name of N,N-diethylethanamine;3-(9H-fluoren-9-ylmethoxycarbonylamino)propane-1-sulfonic acid (CID 21271314) is N,N-diethylethanamine;3-(9H-fluoren-9-ylmethoxycarbonylamino)propane-1-sulfonic acid.
What is the SMILES notation for N,N-diethylethanamine;3-(9H-fluoren-9-ylmethoxycarbonylamino)propane-1-sulfonic acid?
The canonical SMILES for N,N-diethylethanamine;3-(9H-fluoren-9-ylmethoxycarbonylamino)propane-1-sulfonic acid is CCN(CC)CC.O=C(NCCCS(=O)(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of N,N-diethylethanamine;3-(9H-fluoren-9-ylmethoxycarbonylamino)propane-1-sulfonic acid?
The InChIKey is CHZPBKBABVKGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S.C6H15N/c20-18(19-10-5-11-25(21,22)23)24-12-17-15-8-3-1-6-13(15)14-7-2-4-9-16(14)17;1-4-7(5-2)6-3/h1-4,6-9,17H,5,10-12H2,(H,19,20)(H,21,22,23);4-6H2,1-3H3.
What are the key properties of N,N-diethylethanamine;3-(9H-fluoren-9-ylmethoxycarbonylamino)propane-1-sulfonic acid?
N,N-diethylethanamine;3-(9H-fluoren-9-ylmethoxycarbonylamino)propane-1-sulfonic acid has a molecular weight of 462.61 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;3-(9H-fluoren-9-ylmethoxycarbonylamino)propane-1-sulfonic acid is sourced from PubChem (CID 21271314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).