acetyl chloride;2-aminopent-4-ynoic acid;ethanol;ethyl 2-aminopent-4-ynoate;ethyl 2-(naphthalene-2-carbonylamino)pent-4-ynoate;naphthalene-2-carboxylic acid;hydrochloride

C45H53Cl2N3O11 — CID 160830957

IUPACacetyl chloride;2-aminopent-4-ynoic acid;ethanol;ethyl 2-aminopent-4-ynoate;ethyl 2-(naphthalene-2-carbonylamino)pent-4-ynoate;naphthalene-2-carboxylic acid;hydrochloride
SMILESC#CCC(N)C(=O)O.C#CCC(N)C(=O)OCC.C#CCC(NC(=O)c1ccc2ccccc2c1)C(=O)OCC.CC(=O)Cl.CCO.Cl.O=C(O)c1ccc2ccccc2c1
InChIInChI=1S/C18H17NO3.C11H8O2.C7H11NO2.C5H7NO2.C2H3ClO.C2H6O.ClH/c1-3-7-16(18(21)22-4-2)19-17(20)15-11-10-13-8-5-6-9-14(13)12-15;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;1-3-5-6(8)7(9)10-4-2;1-2-3-4(6)5(7)8;1-2(3)4;1-2-3;/h1,5-6,8-12,16H,4,7H2,2H3,(H,19,20);1-7H,(H,12,13);1,6H,4-5,8H2,2H3;1,4H,3,6H2,(H,7,8);1H3;3H,2H2,1H3;1H
InChIKeyXPPKURHZNHMSMQ-UHFFFAOYSA-N
MW882.83 g/mol
LogP5.58
Rot. Bonds11

About acetyl chloride;2-aminopent-4-ynoic acid;ethanol;ethyl 2-aminopent-4-ynoate;ethyl 2-(naphthalene-2-carbonylamino)pent-4-ynoate;naphthalene-2-carboxylic acid;hydrochloride

acetyl chloride;2-aminopent-4-ynoic acid;ethanol;ethyl 2-aminopent-4-ynoate;ethyl 2-(naphthalene-2-carbonylamino)pent-4-ynoate;naphthalene-2-carboxylic acid;hydrochloride (PubChem CID 160830957) has the molecular formula C45H53Cl2N3O11 and a molecular weight of 882.83 g/mol. Its IUPAC name is acetyl chloride;2-aminopent-4-ynoic acid;ethanol;ethyl 2-aminopent-4-ynoate;ethyl 2-(naphthalene-2-carbonylamino)pent-4-ynoate;naphthalene-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Nameacetyl chloride;2-aminopent-4-ynoic acid;ethanol;ethyl 2-aminopent-4-ynoate;ethyl 2-(naphthalene-2-carbonylamino)pent-4-ynoate;naphthalene-2-carboxylic acid;hydrochloride
PubChem CID160830957
Molecular FormulaC45H53Cl2N3O11
Molecular Weight882.83 g/mol
Exact Mass881.31
IUPAC Nameacetyl chloride;2-aminopent-4-ynoic acid;ethanol;ethyl 2-aminopent-4-ynoate;ethyl 2-(naphthalene-2-carbonylamino)pent-4-ynoate;naphthalene-2-carboxylic acid;hydrochloride
SMILESC#CCC(N)C(=O)O.C#CCC(N)C(=O)OCC.C#CCC(NC(=O)c1ccc2ccccc2c1)C(=O)OCC.CC(=O)Cl.CCO.Cl.O=C(O)c1ccc2ccccc2c1
InChIInChI=1S/C18H17NO3.C11H8O2.C7H11NO2.C5H7NO2.C2H3ClO.C2H6O.ClH/c1-3-7-16(18(21)22-4-2)19-17(20)15-11-10-13-8-5-6-9-14(13)12-15;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;1-3-5-6(8)7(9)10-4-2;1-2-3-4(6)5(7)8;1-2(3)4;1-2-3;/h1,5-6,8-12,16H,4,7H2,2H3,(H,19,20);1-7H,(H,12,13);1,6H,4-5,8H2,2H3;1,4H,3,6H2,(H,7,8);1H3;3H,2H2,1H3;1H
InChIKeyXPPKURHZNHMSMQ-UHFFFAOYSA-N
XLogP5.58
TPSA245.64 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500882.83
LogP ≤ 55.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetyl chloride;2-aminopent-4-ynoic acid;ethanol;ethyl 2-aminopent-4-ynoate;ethyl 2-(naphthalene-2-carbonylamino)pent-4-ynoate;naphthalene-2-carboxylic acid;hydrochloride?
The IUPAC name of acetyl chloride;2-aminopent-4-ynoic acid;ethanol;ethyl 2-aminopent-4-ynoate;ethyl 2-(naphthalene-2-carbonylamino)pent-4-ynoate;naphthalene-2-carboxylic acid;hydrochloride (CID 160830957) is acetyl chloride;2-aminopent-4-ynoic acid;ethanol;ethyl 2-aminopent-4-ynoate;ethyl 2-(naphthalene-2-carbonylamino)pent-4-ynoate;naphthalene-2-carboxylic acid;hydrochloride.
What is the SMILES notation for acetyl chloride;2-aminopent-4-ynoic acid;ethanol;ethyl 2-aminopent-4-ynoate;ethyl 2-(naphthalene-2-carbonylamino)pent-4-ynoate;naphthalene-2-carboxylic acid;hydrochloride?
The canonical SMILES for acetyl chloride;2-aminopent-4-ynoic acid;ethanol;ethyl 2-aminopent-4-ynoate;ethyl 2-(naphthalene-2-carbonylamino)pent-4-ynoate;naphthalene-2-carboxylic acid;hydrochloride is C#CCC(N)C(=O)O.C#CCC(N)C(=O)OCC.C#CCC(NC(=O)c1ccc2ccccc2c1)C(=O)OCC.CC(=O)Cl.CCO.Cl.O=C(O)c1ccc2ccccc2c1.
What is the InChIKey of acetyl chloride;2-aminopent-4-ynoic acid;ethanol;ethyl 2-aminopent-4-ynoate;ethyl 2-(naphthalene-2-carbonylamino)pent-4-ynoate;naphthalene-2-carboxylic acid;hydrochloride?
The InChIKey is XPPKURHZNHMSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3.C11H8O2.C7H11NO2.C5H7NO2.C2H3ClO.C2H6O.ClH/c1-3-7-16(18(21)22-4-2)19-17(20)15-11-10-13-8-5-6-9-14(13)12-15;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;1-3-5-6(8)7(9)10-4-2;1-2-3-4(6)5(7)8;1-2(3)4;1-2-3;/h1,5-6,8-12,16H,4,7H2,2H3,(H,19,20);1-7H,(H,12,13);1,6H,4-5,8H2,2H3;1,4H,3,6H2,(H,7,8);1H3;3H,2H2,1H3;1H.
What are the key properties of acetyl chloride;2-aminopent-4-ynoic acid;ethanol;ethyl 2-aminopent-4-ynoate;ethyl 2-(naphthalene-2-carbonylamino)pent-4-ynoate;naphthalene-2-carboxylic acid;hydrochloride?
acetyl chloride;2-aminopent-4-ynoic acid;ethanol;ethyl 2-aminopent-4-ynoate;ethyl 2-(naphthalene-2-carbonylamino)pent-4-ynoate;naphthalene-2-carboxylic acid;hydrochloride has a molecular weight of 882.83 g/mol, XLogP of 5.58, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl chloride;2-aminopent-4-ynoic acid;ethanol;ethyl 2-aminopent-4-ynoate;ethyl 2-(naphthalene-2-carbonylamino)pent-4-ynoate;naphthalene-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 160830957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).