CID 159225018

C116H128N20O8 — CID 159225018

IUPAC—

SMILESC(=C1CCCc2cccnc21)c1ccccc1.Cc1[nH]cnc1/C=C1\CCc2cccnc2C1=O.Cc1[nH]cnc1C=O.Cc1[nH]cnc1CC1CCc2cccnc2C1.Cc1[nH]cnc1CC1CCc2cccnc2C1.Cc1[nH]cnc1CC1CCc2cccnc2C1.Cc1[nH]cnc1CC1CCc2cccnc2C1=O.O=C1CCCc2cccnc21.O=Cc1ccccc1.OOO.c1cnc2c(c1)CCCC2

InChIInChI=1S/C16H15N.C14H15N3O.C14H13N3O.3C14H17N3.C9H9NO.C9H11N.C7H6O.C5H6N2O.H2O3/c1-2-6-13(7-3-1)12-15-9-4-8-14-10-5-11-17-16(14)15;2*1-9-12(17-8-16-9)7-11-5-4-10-3-2-6-15-13(10)14(11)18;3*1-10-13(17-9-16-10)7-11-4-5-12-3-2-6-15-14(12)8-11;11-8-5-1-3-7-4-2-6-10-9(7)8;1-2-6-9-8(4-1)5-3-7-10-9;8-6-7-4-2-1-3-5-7;1-4-5(2-8)7-3-6-4;1-3-2/h1-3,5-7,10-12H,4,8-9H2;2-3,6,8,11H,4-5,7H2,1H3,(H,16,17);2-3,6-8H,4-5H2,1H3,(H,16,17);3*2-3,6,9,11H,4-5,7-8H2,1H3,(H,16,17);2,4,6H,1,3,5H2;3,5,7H,1-2,4,6H2;1-6H;2-3H,1H3,(H,6,7);1-2H/b;;11-7+;;;;;;;;

InChIKeyKSEFGMQPPCVNHT-ZZVIFNMCSA-N

MW1930.43 g/mol

LogP21.31

Rot. Bonds12

About CID 159225018

CID 159225018 (PubChem CID 159225018) has the molecular formula C116H128N20O8 and a molecular weight of 1930.43 g/mol.

Molecular Properties

Compound Name	CID 159225018
PubChem CID	159225018
Molecular Formula	C116H128N20O8
Molecular Weight	1930.43 g/mol
Exact Mass	1929.02
IUPAC Name	—
SMILES	C(=C1CCCc2cccnc21)c1ccccc1.Cc1[nH]cnc1/C=C1\CCc2cccnc2C1=O.Cc1[nH]cnc1C=O.Cc1[nH]cnc1CC1CCc2cccnc2C1.Cc1[nH]cnc1CC1CCc2cccnc2C1.Cc1[nH]cnc1CC1CCc2cccnc2C1.Cc1[nH]cnc1CC1CCc2cccnc2C1=O.O=C1CCCc2cccnc21.O=Cc1ccccc1.OOO.c1cnc2c(c1)CCCC2
InChI	InChI=1S/C16H15N.C14H15N3O.C14H13N3O.3C14H17N3.C9H9NO.C9H11N.C7H6O.C5H6N2O.H2O3/c1-2-6-13(7-3-1)12-15-9-4-8-14-10-5-11-17-16(14)15;21-9-12(17-8-16-9)7-11-5-4-10-3-2-6-15-13(10)14(11)18;31-10-13(17-9-16-10)7-11-4-5-12-3-2-6-15-14(12)8-11;11-8-5-1-3-7-4-2-6-10-9(7)8;1-2-6-9-8(4-1)5-3-7-10-9;8-6-7-4-2-1-3-5-7;1-4-5(2-8)7-3-6-4;1-3-2/h1-3,5-7,10-12H,4,8-9H2;2-3,6,8,11H,4-5,7H2,1H3,(H,16,17);2-3,6-8H,4-5H2,1H3,(H,16,17);3*2-3,6,9,11H,4-5,7-8H2,1H3,(H,16,17);2,4,6H,1,3,5H2;3,5,7H,1-2,4,6H2;1-6H;2-3H,1H3,(H,6,7);1-2H/b;;11-7+;;;;;;;;
InChIKey	KSEFGMQPPCVNHT-ZZVIFNMCSA-N
XLogP	21.31
TPSA	410.24 Å²
H-Bond Donors	8
H-Bond Acceptors	22
Rotatable Bonds	12
Heavy Atoms	144
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1930.43
LogP ≤ 5	21.31
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159225018?

The IUPAC name of CID 159225018 (CID 159225018) is not available.

What is the SMILES notation for CID 159225018?

The canonical SMILES for CID 159225018 is C(=C1CCCc2cccnc21)c1ccccc1.Cc1[nH]cnc1/C=C1\CCc2cccnc2C1=O.Cc1[nH]cnc1C=O.Cc1[nH]cnc1CC1CCc2cccnc2C1.Cc1[nH]cnc1CC1CCc2cccnc2C1.Cc1[nH]cnc1CC1CCc2cccnc2C1.Cc1[nH]cnc1CC1CCc2cccnc2C1=O.O=C1CCCc2cccnc21.O=Cc1ccccc1.OOO.c1cnc2c(c1)CCCC2.

What is the InChIKey of CID 159225018?

The InChIKey is KSEFGMQPPCVNHT-ZZVIFNMCSA-N. The full InChI is InChI=1S/C16H15N.C14H15N3O.C14H13N3O.3C14H17N3.C9H9NO.C9H11N.C7H6O.C5H6N2O.H2O3/c1-2-6-13(7-3-1)12-15-9-4-8-14-10-5-11-17-16(14)15;2*1-9-12(17-8-16-9)7-11-5-4-10-3-2-6-15-13(10)14(11)18;3*1-10-13(17-9-16-10)7-11-4-5-12-3-2-6-15-14(12)8-11;11-8-5-1-3-7-4-2-6-10-9(7)8;1-2-6-9-8(4-1)5-3-7-10-9;8-6-7-4-2-1-3-5-7;1-4-5(2-8)7-3-6-4;1-3-2/h1-3,5-7,10-12H,4,8-9H2;2-3,6,8,11H,4-5,7H2,1H3,(H,16,17);2-3,6-8H,4-5H2,1H3,(H,16,17);3*2-3,6,9,11H,4-5,7-8H2,1H3,(H,16,17);2,4,6H,1,3,5H2;3,5,7H,1-2,4,6H2;1-6H;2-3H,1H3,(H,6,7);1-2H/b;;11-7+;;;;;;;;.

What are the key properties of CID 159225018?

CID 159225018 has a molecular weight of 1930.43 g/mol, XLogP of 21.31, 12 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159225018 is sourced from PubChem (CID 159225018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).