sodium;[4-(4-cyclopropylpiperazine-1-carbonyl)phenyl]-hydroxymethanesulfonate;(4-cyclopropylpiperazin-1-yl)-[4-(morpholin-4-ylmethyl)phenyl]methanone;morpholine

C38H55N6NaO8S — CID 159518316

IUPACsodium;[4-(4-cyclopropylpiperazine-1-carbonyl)phenyl]-hydroxymethanesulfonate;(4-cyclopropylpiperazin-1-yl)-[4-(morpholin-4-ylmethyl)phenyl]methanone;morpholine
SMILESC1COCCN1.O=C(c1ccc(C(O)S(=O)(=O)[O-])cc1)N1CCN(C2CC2)CC1.O=C(c1ccc(CN2CCOCC2)cc1)N1CCN(C2CC2)CC1.[Na+]
InChIInChI=1S/C19H27N3O2.C15H20N2O5S.C4H9NO.Na/c23-19(22-9-7-21(8-10-22)18-5-6-18)17-3-1-16(2-4-17)15-20-11-13-24-14-12-20;18-14(17-9-7-16(8-10-17)13-5-6-13)11-1-3-12(4-2-11)15(19)23(20,21)22;1-3-6-4-2-5-1;/h1-4,18H,5-15H2;1-4,13,15,19H,5-10H2,(H,20,21,22);5H,1-4H2;/q;;;+1/p-1
InChIKeyMBMGYEBCALYIDI-UHFFFAOYSA-M
MW778.95 g/mol
LogP-1.81
Rot. Bonds8

About sodium;[4-(4-cyclopropylpiperazine-1-carbonyl)phenyl]-hydroxymethanesulfonate;(4-cyclopropylpiperazin-1-yl)-[4-(morpholin-4-ylmethyl)phenyl]methanone;morpholine

sodium;[4-(4-cyclopropylpiperazine-1-carbonyl)phenyl]-hydroxymethanesulfonate;(4-cyclopropylpiperazin-1-yl)-[4-(morpholin-4-ylmethyl)phenyl]methanone;morpholine (PubChem CID 159518316) has the molecular formula C38H55N6NaO8S and a molecular weight of 778.95 g/mol. Its IUPAC name is sodium;[4-(4-cyclopropylpiperazine-1-carbonyl)phenyl]-hydroxymethanesulfonate;(4-cyclopropylpiperazin-1-yl)-[4-(morpholin-4-ylmethyl)phenyl]methanone;morpholine.

Molecular Properties

Compound Namesodium;[4-(4-cyclopropylpiperazine-1-carbonyl)phenyl]-hydroxymethanesulfonate;(4-cyclopropylpiperazin-1-yl)-[4-(morpholin-4-ylmethyl)phenyl]methanone;morpholine
PubChem CID159518316
Molecular FormulaC38H55N6NaO8S
Molecular Weight778.95 g/mol
Exact Mass778.37
IUPAC Namesodium;[4-(4-cyclopropylpiperazine-1-carbonyl)phenyl]-hydroxymethanesulfonate;(4-cyclopropylpiperazin-1-yl)-[4-(morpholin-4-ylmethyl)phenyl]methanone;morpholine
SMILESC1COCCN1.O=C(c1ccc(C(O)S(=O)(=O)[O-])cc1)N1CCN(C2CC2)CC1.O=C(c1ccc(CN2CCOCC2)cc1)N1CCN(C2CC2)CC1.[Na+]
InChIInChI=1S/C19H27N3O2.C15H20N2O5S.C4H9NO.Na/c23-19(22-9-7-21(8-10-22)18-5-6-18)17-3-1-16(2-4-17)15-20-11-13-24-14-12-20;18-14(17-9-7-16(8-10-17)13-5-6-13)11-1-3-12(4-2-11)15(19)23(20,21)22;1-3-6-4-2-5-1;/h1-4,18H,5-15H2;1-4,13,15,19H,5-10H2,(H,20,21,22);5H,1-4H2;/q;;;+1/p-1
InChIKeyMBMGYEBCALYIDI-UHFFFAOYSA-M
XLogP-1.81
TPSA158.26 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.95
LogP ≤ 5-1.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;[4-(4-cyclopropylpiperazine-1-carbonyl)phenyl]-hydroxymethanesulfonate;(4-cyclopropylpiperazin-1-yl)-[4-(morpholin-4-ylmethyl)phenyl]methanone;morpholine?
The IUPAC name of sodium;[4-(4-cyclopropylpiperazine-1-carbonyl)phenyl]-hydroxymethanesulfonate;(4-cyclopropylpiperazin-1-yl)-[4-(morpholin-4-ylmethyl)phenyl]methanone;morpholine (CID 159518316) is sodium;[4-(4-cyclopropylpiperazine-1-carbonyl)phenyl]-hydroxymethanesulfonate;(4-cyclopropylpiperazin-1-yl)-[4-(morpholin-4-ylmethyl)phenyl]methanone;morpholine.
What is the SMILES notation for sodium;[4-(4-cyclopropylpiperazine-1-carbonyl)phenyl]-hydroxymethanesulfonate;(4-cyclopropylpiperazin-1-yl)-[4-(morpholin-4-ylmethyl)phenyl]methanone;morpholine?
The canonical SMILES for sodium;[4-(4-cyclopropylpiperazine-1-carbonyl)phenyl]-hydroxymethanesulfonate;(4-cyclopropylpiperazin-1-yl)-[4-(morpholin-4-ylmethyl)phenyl]methanone;morpholine is C1COCCN1.O=C(c1ccc(C(O)S(=O)(=O)[O-])cc1)N1CCN(C2CC2)CC1.O=C(c1ccc(CN2CCOCC2)cc1)N1CCN(C2CC2)CC1.[Na+].
What is the InChIKey of sodium;[4-(4-cyclopropylpiperazine-1-carbonyl)phenyl]-hydroxymethanesulfonate;(4-cyclopropylpiperazin-1-yl)-[4-(morpholin-4-ylmethyl)phenyl]methanone;morpholine?
The InChIKey is MBMGYEBCALYIDI-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H27N3O2.C15H20N2O5S.C4H9NO.Na/c23-19(22-9-7-21(8-10-22)18-5-6-18)17-3-1-16(2-4-17)15-20-11-13-24-14-12-20;18-14(17-9-7-16(8-10-17)13-5-6-13)11-1-3-12(4-2-11)15(19)23(20,21)22;1-3-6-4-2-5-1;/h1-4,18H,5-15H2;1-4,13,15,19H,5-10H2,(H,20,21,22);5H,1-4H2;/q;;;+1/p-1.
What are the key properties of sodium;[4-(4-cyclopropylpiperazine-1-carbonyl)phenyl]-hydroxymethanesulfonate;(4-cyclopropylpiperazin-1-yl)-[4-(morpholin-4-ylmethyl)phenyl]methanone;morpholine?
sodium;[4-(4-cyclopropylpiperazine-1-carbonyl)phenyl]-hydroxymethanesulfonate;(4-cyclopropylpiperazin-1-yl)-[4-(morpholin-4-ylmethyl)phenyl]methanone;morpholine has a molecular weight of 778.95 g/mol, XLogP of -1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[4-(4-cyclopropylpiperazine-1-carbonyl)phenyl]-hydroxymethanesulfonate;(4-cyclopropylpiperazin-1-yl)-[4-(morpholin-4-ylmethyl)phenyl]methanone;morpholine is sourced from PubChem (CID 159518316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).