CID 159394965

C73H153BBrN11O17U — CID 159394965

IUPAC—

SMILESC.C.CCOC(C)CN(CCN1CCOCC1)C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CC.CCOC(CBr)OCC.CCOC(CNCCN1CCOCC1)OCC.CC[C@H](C)[C@@H]1NCCN(CCN2CCOCC2)C1=O.CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.NCCN1CCOCC1.[3H][B].[U]

InChIInChI=1S/C22H43N3O5.C14H27N3O2.C12H26N2O3.C11H21NO4.C6H13BrO2.C6H14N2O.2CH4.BH.U/c1-8-17(3)19(23-21(27)30-22(5,6)7)20(26)25(16-18(4)29-9-2)11-10-24-12-14-28-15-13-24;1-3-12(2)13-14(18)17(5-4-15-13)7-6-16-8-10-19-11-9-16;1-3-16-12(17-4-2)11-13-5-6-14-7-9-15-10-8-14;1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5;1-3-8-6(5-7)9-4-2;7-1-2-8-3-5-9-6-4-8;;;;/h17-19H,8-16H2,1-7H3,(H,23,27);12-13,15H,3-11H2,1-2H3;12-13H,3-11H2,1-2H3;7-8H,6H2,1-5H3,(H,12,15)(H,13,14);6H,3-5H2,1-2H3;1-7H2;2*1H4;1H;/t17-,18?,19-;12-,13-;;7-,8-;;;;;;/m00.0....../s1/i;;;;;;;;1T;

InChIKeyXUNAEHNNTLUZGA-NXEWFJBLSA-N

MW1787.84 g/mol

LogP6.68

Rot. Bonds36

About CID 159394965

CID 159394965 (PubChem CID 159394965) has the molecular formula C73H153BBrN11O17U and a molecular weight of 1787.84 g/mol.

Molecular Properties

Compound Name	CID 159394965
PubChem CID	159394965
Molecular Formula	C73H153BBrN11O17U
Molecular Weight	1787.84 g/mol
Exact Mass	1786.13
IUPAC Name	—
SMILES	C.C.CCOC(C)CN(CCN1CCOCC1)C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CC.CCOC(CBr)OCC.CCOC(CNCCN1CCOCC1)OCC.CC[C@H](C)[C@@H]1NCCN(CCN2CCOCC2)C1=O.CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.NCCN1CCOCC1.[3H][B].[U]
InChI	InChI=1S/C22H43N3O5.C14H27N3O2.C12H26N2O3.C11H21NO4.C6H13BrO2.C6H14N2O.2CH4.BH.U/c1-8-17(3)19(23-21(27)30-22(5,6)7)20(26)25(16-18(4)29-9-2)11-10-24-12-14-28-15-13-24;1-3-12(2)13-14(18)17(5-4-15-13)7-6-16-8-10-19-11-9-16;1-3-16-12(17-4-2)11-13-5-6-14-7-9-15-10-8-14;1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5;1-3-8-6(5-7)9-4-2;7-1-2-8-3-5-9-6-4-8;;;;/h17-19H,8-16H2,1-7H3,(H,23,27);12-13,15H,3-11H2,1-2H3;12-13H,3-11H2,1-2H3;7-8H,6H2,1-5H3,(H,12,15)(H,13,14);6H,3-5H2,1-2H3;1-7H2;2*1H4;1H;/t17-,18?,19-;12-,13-;;7-,8-;;;;;;/m00.0....../s1/i;;;;;;;;1T;
InChIKey	XUNAEHNNTLUZGA-NXEWFJBLSA-N
XLogP	6.68
TPSA	300.69 Å²
H-Bond Donors	6
H-Bond Acceptors	23
Rotatable Bonds	36
Heavy Atoms	104
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1787.84
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159394965?

The IUPAC name of CID 159394965 (CID 159394965) is not available.

What is the SMILES notation for CID 159394965?

The canonical SMILES for CID 159394965 is C.C.CCOC(C)CN(CCN1CCOCC1)C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CC.CCOC(CBr)OCC.CCOC(CNCCN1CCOCC1)OCC.CC[C@H](C)[C@@H]1NCCN(CCN2CCOCC2)C1=O.CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.NCCN1CCOCC1.[3H][B].[U].

What is the InChIKey of CID 159394965?

The InChIKey is XUNAEHNNTLUZGA-NXEWFJBLSA-N. The full InChI is InChI=1S/C22H43N3O5.C14H27N3O2.C12H26N2O3.C11H21NO4.C6H13BrO2.C6H14N2O.2CH4.BH.U/c1-8-17(3)19(23-21(27)30-22(5,6)7)20(26)25(16-18(4)29-9-2)11-10-24-12-14-28-15-13-24;1-3-12(2)13-14(18)17(5-4-15-13)7-6-16-8-10-19-11-9-16;1-3-16-12(17-4-2)11-13-5-6-14-7-9-15-10-8-14;1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5;1-3-8-6(5-7)9-4-2;7-1-2-8-3-5-9-6-4-8;;;;/h17-19H,8-16H2,1-7H3,(H,23,27);12-13,15H,3-11H2,1-2H3;12-13H,3-11H2,1-2H3;7-8H,6H2,1-5H3,(H,12,15)(H,13,14);6H,3-5H2,1-2H3;1-7H2;2*1H4;1H;/t17-,18?,19-;12-,13-;;7-,8-;;;;;;/m00.0....../s1/i;;;;;;;;1T;.

What are the key properties of CID 159394965?

CID 159394965 has a molecular weight of 1787.84 g/mol, XLogP of 6.68, 36 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159394965 is sourced from PubChem (CID 159394965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).