CID 164957230

C89H115BN20NaO7S4 — CID 164957230

IUPAC—

SMILESCC1CCC(c2ccc3sc(CN(C)C)nc3c2)=NC1.C[C@@H]1CC[C@@H](c2ccc3sc(CN(C)C)nc3c2)NC1.Cc1cc(CC(=O)C(=O)O)cnc1N.Cc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(CN(C)C)nc3c2)cnc1N.Cc1cc(NC(=O)C(=O)N2C[C@H](C)CC[C@H]2c2ccc3sc(CN(C)C)nc3c2)cnc1N.[B].[H-].[Na+]

InChIInChI=1S/2C24H30N6O2S.C16H23N3S.C16H21N3S.C9H10N2O3.B.Na.H/c2*1-14-5-7-19(16-6-8-20-18(10-16)28-21(33-20)13-29(3)4)30(12-14)24(32)23(31)27-17-9-15(2)22(25)26-11-17;2*1-11-4-6-13(17-9-11)12-5-7-15-14(8-12)18-16(20-15)10-19(2)3;1-5-2-6(4-11-8(5)10)3-7(12)9(13)14;;;/h2*6,8-11,14,19H,5,7,12-13H2,1-4H3,(H2,25,26)(H,27,31);5,7-8,11,13,17H,4,6,9-10H2,1-3H3;5,7-8,11H,4,6,9-10H2,1-3H3;2,4H,3H2,1H3,(H2,10,11)(H,13,14);;;/q;;;;;;+1;-1/t2*14-,19+;11-,13+;;;;;/m101...../s1

InChIKeyPNNJGAPBESWLFR-NMAPPIQQSA-N

MW1739.10 g/mol

LogP11.06

Rot. Bonds17

About CID 164957230

CID 164957230 (PubChem CID 164957230) has the molecular formula C89H115BN20NaO7S4 and a molecular weight of 1739.10 g/mol.

Molecular Properties

Compound Name	CID 164957230
PubChem CID	164957230
Molecular Formula	C89H115BN20NaO7S4
Molecular Weight	1739.10 g/mol
Exact Mass	1737.81
IUPAC Name	—
SMILES	CC1CCC(c2ccc3sc(CN(C)C)nc3c2)=NC1.C[C@@H]1CC[C@@H](c2ccc3sc(CN(C)C)nc3c2)NC1.Cc1cc(CC(=O)C(=O)O)cnc1N.Cc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(CN(C)C)nc3c2)cnc1N.Cc1cc(NC(=O)C(=O)N2C[C@H](C)CC[C@H]2c2ccc3sc(CN(C)C)nc3c2)cnc1N.[B].[H-].[Na+]
InChI	InChI=1S/2C24H30N6O2S.C16H23N3S.C16H21N3S.C9H10N2O3.B.Na.H/c21-14-5-7-19(16-6-8-20-18(10-16)28-21(33-20)13-29(3)4)30(12-14)24(32)23(31)27-17-9-15(2)22(25)26-11-17;21-11-4-6-13(17-9-11)12-5-7-15-14(8-12)18-16(20-15)10-19(2)3;1-5-2-6(4-11-8(5)10)3-7(12)9(13)14;;;/h26,8-11,14,19H,5,7,12-13H2,1-4H3,(H2,25,26)(H,27,31);5,7-8,11,13,17H,4,6,9-10H2,1-3H3;5,7-8,11H,4,6,9-10H2,1-3H3;2,4H,3H2,1H3,(H2,10,11)(H,13,14);;;/q;;;;;;+1;-1/t214-,19+;11-,13+;;;;;/m101...../s1
InChIKey	PNNJGAPBESWLFR-NMAPPIQQSA-N
XLogP	11.06
TPSA	358.83 Å²
H-Bond Donors	7
H-Bond Acceptors	26
Rotatable Bonds	17
Heavy Atoms	122
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1739.10
LogP ≤ 5	11.06
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 164957230?

The IUPAC name of CID 164957230 (CID 164957230) is not available.

What is the SMILES notation for CID 164957230?

The canonical SMILES for CID 164957230 is CC1CCC(c2ccc3sc(CN(C)C)nc3c2)=NC1.C[C@@H]1CC[C@@H](c2ccc3sc(CN(C)C)nc3c2)NC1.Cc1cc(CC(=O)C(=O)O)cnc1N.Cc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(CN(C)C)nc3c2)cnc1N.Cc1cc(NC(=O)C(=O)N2C[C@H](C)CC[C@H]2c2ccc3sc(CN(C)C)nc3c2)cnc1N.[B].[H-].[Na+].

What is the InChIKey of CID 164957230?

The InChIKey is PNNJGAPBESWLFR-NMAPPIQQSA-N. The full InChI is InChI=1S/2C24H30N6O2S.C16H23N3S.C16H21N3S.C9H10N2O3.B.Na.H/c2*1-14-5-7-19(16-6-8-20-18(10-16)28-21(33-20)13-29(3)4)30(12-14)24(32)23(31)27-17-9-15(2)22(25)26-11-17;2*1-11-4-6-13(17-9-11)12-5-7-15-14(8-12)18-16(20-15)10-19(2)3;1-5-2-6(4-11-8(5)10)3-7(12)9(13)14;;;/h2*6,8-11,14,19H,5,7,12-13H2,1-4H3,(H2,25,26)(H,27,31);5,7-8,11,13,17H,4,6,9-10H2,1-3H3;5,7-8,11H,4,6,9-10H2,1-3H3;2,4H,3H2,1H3,(H2,10,11)(H,13,14);;;/q;;;;;;+1;-1/t2*14-,19+;11-,13+;;;;;/m101...../s1.

What are the key properties of CID 164957230?

CID 164957230 has a molecular weight of 1739.10 g/mol, XLogP of 11.06, 17 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for CID 164957230 is sourced from PubChem (CID 164957230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).