CID 157207997

C53H68BN13NaO5 — CID 157207997

IUPAC—
SMILESCC1CN(Cc2cccc(N3CCCC3)c2)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.CC1CNCC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.O=Cc1cccc(N2CCCC2)c1.[B].[C-]#N.[Na+]
InChIInChI=1S/C26H34N6O2.C15H21N5O2.C11H13NO.CN.B.Na/c1-18-15-30(16-19-5-4-6-21(13-19)31-9-2-3-10-31)17-22(18)24-28-26(33)23-14-27-25(32(23)29-24)20-7-11-34-12-8-20;1-9-6-16-7-11(9)13-18-15(21)12-8-17-14(20(12)19-13)10-2-4-22-5-3-10;13-9-10-4-3-5-11(8-10)12-6-1-2-7-12;1-2;;/h4-6,13-14,18,20,22H,2-3,7-12,15-17H2,1H3,(H,28,29,33);8-11,16H,2-7H2,1H3,(H,18,19,21);3-5,8-9H,1-2,6-7H2;;;/q;;;-1;;+1
InChIKeyVDMMUCNEKHBQQS-UHFFFAOYSA-N
MW1001.01 g/mol
LogP2.60
Rot. Bonds9

About CID 157207997

CID 157207997 (PubChem CID 157207997) has the molecular formula C53H68BN13NaO5 and a molecular weight of 1001.01 g/mol.

Molecular Properties

Compound NameCID 157207997
PubChem CID157207997
Molecular FormulaC53H68BN13NaO5
Molecular Weight1001.01 g/mol
Exact Mass1000.55
IUPAC Name—
SMILESCC1CN(Cc2cccc(N3CCCC3)c2)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.CC1CNCC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.O=Cc1cccc(N2CCCC2)c1.[B].[C-]#N.[Na+]
InChIInChI=1S/C26H34N6O2.C15H21N5O2.C11H13NO.CN.B.Na/c1-18-15-30(16-19-5-4-6-21(13-19)31-9-2-3-10-31)17-22(18)24-28-26(33)23-14-27-25(32(23)29-24)20-7-11-34-12-8-20;1-9-6-16-7-11(9)13-18-15(21)12-8-17-14(20(12)19-13)10-2-4-22-5-3-10;13-9-10-4-3-5-11(8-10)12-6-1-2-7-12;1-2;;/h4-6,13-14,18,20,22H,2-3,7-12,15-17H2,1H3,(H,28,29,33);8-11,16H,2-7H2,1H3,(H,18,19,21);3-5,8-9H,1-2,6-7H2;;;/q;;;-1;;+1
InChIKeyVDMMUCNEKHBQQS-UHFFFAOYSA-N
XLogP2.60
TPSA207.17 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.01
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157207997?
The IUPAC name of CID 157207997 (CID 157207997) is not available.
What is the SMILES notation for CID 157207997?
The canonical SMILES for CID 157207997 is CC1CN(Cc2cccc(N3CCCC3)c2)CC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.CC1CNCC1c1nn2c(C3CCOCC3)ncc2c(=O)[nH]1.O=Cc1cccc(N2CCCC2)c1.[B].[C-]#N.[Na+].
What is the InChIKey of CID 157207997?
The InChIKey is VDMMUCNEKHBQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O2.C15H21N5O2.C11H13NO.CN.B.Na/c1-18-15-30(16-19-5-4-6-21(13-19)31-9-2-3-10-31)17-22(18)24-28-26(33)23-14-27-25(32(23)29-24)20-7-11-34-12-8-20;1-9-6-16-7-11(9)13-18-15(21)12-8-17-14(20(12)19-13)10-2-4-22-5-3-10;13-9-10-4-3-5-11(8-10)12-6-1-2-7-12;1-2;;/h4-6,13-14,18,20,22H,2-3,7-12,15-17H2,1H3,(H,28,29,33);8-11,16H,2-7H2,1H3,(H,18,19,21);3-5,8-9H,1-2,6-7H2;;;/q;;;-1;;+1.
What are the key properties of CID 157207997?
CID 157207997 has a molecular weight of 1001.01 g/mol, XLogP of 2.60, 9 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157207997 is sourced from PubChem (CID 157207997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).