CID 161408164

C212H241N29O43 — CID 161408164

IUPAC—
SMILESC#CCN.C#CCNC(C)=O.CC(=O)NCCOCCOCCOCCNC(=O)c1ccc(-n2c(=O)[nH][nH]c2=O)cc1.CC(=O)NCCOCCOCCOCCOc1ccc(-n2c(=O)[nH][nH]c2=O)cc1.CC(=O)ON1C(=O)CCC1=O.NCCOCCOCCOCCNC(=O)c1ccc(-n2c(=O)[nH][nH]c2=O)cc1.NCCOCCOCCOCCOc1ccc(-n2c(=O)[nH][nH]c2=O)cc1.O=C(O)c1ccccc1C1=c2[c-]c3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3.O=C([O-])c1ccccc1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3.O=C([O-])c1ccccc1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3.O=C([O-])c1ccccc1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3
InChIInChI=1S/4C32H30N2O3.C19H27N5O7.C18H26N4O7.C17H25N5O6.C16H24N4O6.C6H7NO4.C5H7NO.C3H5N/c4*35-32(36)22-10-2-1-9-21(22)27-25-17-19-7-3-13-33-15-5-11-23(28(19)33)30(25)37-31-24-12-6-16-34-14-4-8-20(29(24)34)18-26(27)31;1-14(25)20-6-8-29-10-12-31-13-11-30-9-7-21-17(26)15-2-4-16(5-3-15)24-18(27)22-23-19(24)28;1-14(23)19-6-7-26-8-9-27-10-11-28-12-13-29-16-4-2-15(3-5-16)22-17(24)20-21-18(22)25;18-5-7-26-9-11-28-12-10-27-8-6-19-15(23)13-1-3-14(4-2-13)22-16(24)20-21-17(22)25;17-5-6-23-7-8-24-9-10-25-11-12-26-14-3-1-13(2-4-14)20-15(21)18-19-16(20)22;1-4(8)11-7-5(9)2-3-6(7)10;1-3-4-6-5(2)7;1-2-3-4/h1-2,9-10,17H,3-8,11-16H2,(H,35,36);3*1-2,9-10,17-18H,3-8,11-16H2;2-5H,6-13H2,1H3,(H,20,25)(H,21,26)(H,22,27)(H,23,28);2-5H,6-13H2,1H3,(H,19,23)(H,20,24)(H,21,25);1-4H,5-12,18H2,(H,19,23)(H,20,24)(H,21,25);1-4H,5-12,17H2,(H,18,21)(H,19,22);2-3H2,1H3;1H,4H2,2H3,(H,6,7);1H,3-4H2
InChIKeyVVCWJNCUCMQCOP-UHFFFAOYSA-N
MW3883.42 g/mol
LogP6.05
Rot. Bonds64

About CID 161408164

CID 161408164 (PubChem CID 161408164) has the molecular formula C212H241N29O43 and a molecular weight of 3883.42 g/mol.

Molecular Properties

Compound NameCID 161408164
PubChem CID161408164
Molecular FormulaC212H241N29O43
Molecular Weight3883.42 g/mol
Exact Mass3880.76
IUPAC Name—
SMILESC#CCN.C#CCNC(C)=O.CC(=O)NCCOCCOCCOCCNC(=O)c1ccc(-n2c(=O)[nH][nH]c2=O)cc1.CC(=O)NCCOCCOCCOCCOc1ccc(-n2c(=O)[nH][nH]c2=O)cc1.CC(=O)ON1C(=O)CCC1=O.NCCOCCOCCOCCNC(=O)c1ccc(-n2c(=O)[nH][nH]c2=O)cc1.NCCOCCOCCOCCOc1ccc(-n2c(=O)[nH][nH]c2=O)cc1.O=C(O)c1ccccc1C1=c2[c-]c3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3.O=C([O-])c1ccccc1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3.O=C([O-])c1ccccc1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3.O=C([O-])c1ccccc1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3
InChIInChI=1S/4C32H30N2O3.C19H27N5O7.C18H26N4O7.C17H25N5O6.C16H24N4O6.C6H7NO4.C5H7NO.C3H5N/c4*35-32(36)22-10-2-1-9-21(22)27-25-17-19-7-3-13-33-15-5-11-23(28(19)33)30(25)37-31-24-12-6-16-34-14-4-8-20(29(24)34)18-26(27)31;1-14(25)20-6-8-29-10-12-31-13-11-30-9-7-21-17(26)15-2-4-16(5-3-15)24-18(27)22-23-19(24)28;1-14(23)19-6-7-26-8-9-27-10-11-28-12-13-29-16-4-2-15(3-5-16)22-17(24)20-21-18(22)25;18-5-7-26-9-11-28-12-10-27-8-6-19-15(23)13-1-3-14(4-2-13)22-16(24)20-21-17(22)25;17-5-6-23-7-8-24-9-10-25-11-12-26-14-3-1-13(2-4-14)20-15(21)18-19-16(20)22;1-4(8)11-7-5(9)2-3-6(7)10;1-3-4-6-5(2)7;1-2-3-4/h1-2,9-10,17H,3-8,11-16H2,(H,35,36);3*1-2,9-10,17-18H,3-8,11-16H2;2-5H,6-13H2,1H3,(H,20,25)(H,21,26)(H,22,27)(H,23,28);2-5H,6-13H2,1H3,(H,19,23)(H,20,24)(H,21,25);1-4H,5-12,18H2,(H,19,23)(H,20,24)(H,21,25);1-4H,5-12,17H2,(H,18,21)(H,19,22);2-3H2,1H3;1H,4H2,2H3,(H,6,7);1H,3-4H2
InChIKeyVVCWJNCUCMQCOP-UHFFFAOYSA-N
XLogP6.05
TPSA918.67 Ų
H-Bond Donors17
H-Bond Acceptors53
Rotatable Bonds64
Heavy Atoms284
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003883.42
LogP ≤ 56.05
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1053

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Frequently Asked Questions

What is the IUPAC name of CID 161408164?
The IUPAC name of CID 161408164 (CID 161408164) is not available.
What is the SMILES notation for CID 161408164?
The canonical SMILES for CID 161408164 is C#CCN.C#CCNC(C)=O.CC(=O)NCCOCCOCCOCCNC(=O)c1ccc(-n2c(=O)[nH][nH]c2=O)cc1.CC(=O)NCCOCCOCCOCCOc1ccc(-n2c(=O)[nH][nH]c2=O)cc1.CC(=O)ON1C(=O)CCC1=O.NCCOCCOCCOCCNC(=O)c1ccc(-n2c(=O)[nH][nH]c2=O)cc1.NCCOCCOCCOCCOc1ccc(-n2c(=O)[nH][nH]c2=O)cc1.O=C(O)c1ccccc1C1=c2[c-]c3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3.O=C([O-])c1ccccc1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3.O=C([O-])c1ccccc1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3.O=C([O-])c1ccccc1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3.
What is the InChIKey of CID 161408164?
The InChIKey is VVCWJNCUCMQCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/4C32H30N2O3.C19H27N5O7.C18H26N4O7.C17H25N5O6.C16H24N4O6.C6H7NO4.C5H7NO.C3H5N/c4*35-32(36)22-10-2-1-9-21(22)27-25-17-19-7-3-13-33-15-5-11-23(28(19)33)30(25)37-31-24-12-6-16-34-14-4-8-20(29(24)34)18-26(27)31;1-14(25)20-6-8-29-10-12-31-13-11-30-9-7-21-17(26)15-2-4-16(5-3-15)24-18(27)22-23-19(24)28;1-14(23)19-6-7-26-8-9-27-10-11-28-12-13-29-16-4-2-15(3-5-16)22-17(24)20-21-18(22)25;18-5-7-26-9-11-28-12-10-27-8-6-19-15(23)13-1-3-14(4-2-13)22-16(24)20-21-17(22)25;17-5-6-23-7-8-24-9-10-25-11-12-26-14-3-1-13(2-4-14)20-15(21)18-19-16(20)22;1-4(8)11-7-5(9)2-3-6(7)10;1-3-4-6-5(2)7;1-2-3-4/h1-2,9-10,17H,3-8,11-16H2,(H,35,36);3*1-2,9-10,17-18H,3-8,11-16H2;2-5H,6-13H2,1H3,(H,20,25)(H,21,26)(H,22,27)(H,23,28);2-5H,6-13H2,1H3,(H,19,23)(H,20,24)(H,21,25);1-4H,5-12,18H2,(H,19,23)(H,20,24)(H,21,25);1-4H,5-12,17H2,(H,18,21)(H,19,22);2-3H2,1H3;1H,4H2,2H3,(H,6,7);1H,3-4H2.
What are the key properties of CID 161408164?
CID 161408164 has a molecular weight of 3883.42 g/mol, XLogP of 6.05, 64 rotatable bonds, 17 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161408164 is sourced from PubChem (CID 161408164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).