CID 157409661

C61H80BN15O7- — CID 157409661

IUPAC—
SMILESC=[N-].Cc1ccc(O)c(Cn2c(NCCCN3CCOCC3)nc3ccc(C=O)cc32)n1.Cc1cnc(CCO)c(N)c1.Cc1cnc(CCO)c(NCc2ccc3nc(NCCCN4CCOCC4)n(Cc4nc(C)ccc4O)c3c2)c1.[B]
InChIInChI=1S/C30H39N7O3.C22H27N5O3.C8H12N2O.CH2N.B/c1-21-16-26(24(8-13-38)32-18-21)33-19-23-5-6-25-28(17-23)37(20-27-29(39)7-4-22(2)34-27)30(35-25)31-9-3-10-36-11-14-40-15-12-36;1-16-3-6-21(29)19(24-16)14-27-20-13-17(15-28)4-5-18(20)25-22(27)23-7-2-8-26-9-11-30-12-10-26;1-6-4-7(9)8(2-3-11)10-5-6;1-2;/h4-7,16-18,33,38-39H,3,8-15,19-20H2,1-2H3,(H,31,35);3-6,13,15,29H,2,7-12,14H2,1H3,(H,23,25);4-5,11H,2-3,9H2,1H3;1H2;/q;;;-1;
InChIKeySYKACNXGQNMJNE-UHFFFAOYSA-N
MW1146.22 g/mol
LogP6.30
Rot. Bonds22

About CID 157409661

CID 157409661 (PubChem CID 157409661) has the molecular formula C61H80BN15O7- and a molecular weight of 1146.22 g/mol.

Molecular Properties

Compound NameCID 157409661
PubChem CID157409661
Molecular FormulaC61H80BN15O7-
Molecular Weight1146.22 g/mol
Exact Mass1145.65
IUPAC Name—
SMILESC=[N-].Cc1ccc(O)c(Cn2c(NCCCN3CCOCC3)nc3ccc(C=O)cc32)n1.Cc1cnc(CCO)c(N)c1.Cc1cnc(CCO)c(NCc2ccc3nc(NCCCN4CCOCC4)n(Cc4nc(C)ccc4O)c3c2)c1.[B]
InChIInChI=1S/C30H39N7O3.C22H27N5O3.C8H12N2O.CH2N.B/c1-21-16-26(24(8-13-38)32-18-21)33-19-23-5-6-25-28(17-23)37(20-27-29(39)7-4-22(2)34-27)30(35-25)31-9-3-10-36-11-14-40-15-12-36;1-16-3-6-21(29)19(24-16)14-27-20-13-17(15-28)4-5-18(20)25-22(27)23-7-2-8-26-9-11-30-12-10-26;1-6-4-7(9)8(2-3-11)10-5-6;1-2;/h4-7,16-18,33,38-39H,3,8-15,19-20H2,1-2H3,(H,31,35);3-6,13,15,29H,2,7-12,14H2,1H3,(H,23,25);4-5,11H,2-3,9H2,1H3;1H2;/q;;;-1;
InChIKeySYKACNXGQNMJNE-UHFFFAOYSA-N
XLogP6.30
TPSA294.54 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds22
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001146.22
LogP ≤ 56.30
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157409661?
The IUPAC name of CID 157409661 (CID 157409661) is not available.
What is the SMILES notation for CID 157409661?
The canonical SMILES for CID 157409661 is C=[N-].Cc1ccc(O)c(Cn2c(NCCCN3CCOCC3)nc3ccc(C=O)cc32)n1.Cc1cnc(CCO)c(N)c1.Cc1cnc(CCO)c(NCc2ccc3nc(NCCCN4CCOCC4)n(Cc4nc(C)ccc4O)c3c2)c1.[B].
What is the InChIKey of CID 157409661?
The InChIKey is SYKACNXGQNMJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O3.C22H27N5O3.C8H12N2O.CH2N.B/c1-21-16-26(24(8-13-38)32-18-21)33-19-23-5-6-25-28(17-23)37(20-27-29(39)7-4-22(2)34-27)30(35-25)31-9-3-10-36-11-14-40-15-12-36;1-16-3-6-21(29)19(24-16)14-27-20-13-17(15-28)4-5-18(20)25-22(27)23-7-2-8-26-9-11-30-12-10-26;1-6-4-7(9)8(2-3-11)10-5-6;1-2;/h4-7,16-18,33,38-39H,3,8-15,19-20H2,1-2H3,(H,31,35);3-6,13,15,29H,2,7-12,14H2,1H3,(H,23,25);4-5,11H,2-3,9H2,1H3;1H2;/q;;;-1;.
What are the key properties of CID 157409661?
CID 157409661 has a molecular weight of 1146.22 g/mol, XLogP of 6.30, 22 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157409661 is sourced from PubChem (CID 157409661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).