3-[[26,27,28-tris(3-aminopropoxy)-5,11,17,23-tetranitro-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propan-1-amine

C40H48N8O12 — CID 11479946

IUPAC3-[[26,27,28-tris(3-aminopropoxy)-5,11,17,23-tetranitro-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propan-1-amine
SMILESNCCCOc1c2cc([N+](=O)[O-])cc1Cc1cc([N+](=O)[O-])cc(c1OCCCN)Cc1cc([N+](=O)[O-])cc(c1OCCCN)Cc1cc([N+](=O)[O-])cc(c1OCCCN)C2
InChIInChI=1S/C40H48N8O12/c41-5-1-9-57-37-25-13-27-19-34(46(51)52)21-29(38(27)58-10-2-6-42)15-31-23-36(48(55)56)24-32(40(31)60-12-4-8-44)16-30-22-35(47(53)54)20-28(39(30)59-11-3-7-43)14-26(37)18-33(17-25)45(49)50/h17-24H,1-16,41-44H2
InChIKeyFHIMTPGXRDXYMN-UHFFFAOYSA-N
MW832.87 g/mol
LogP4.91
Rot. Bonds20

About 3-[[26,27,28-tris(3-aminopropoxy)-5,11,17,23-tetranitro-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propan-1-amine

3-[[26,27,28-tris(3-aminopropoxy)-5,11,17,23-tetranitro-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propan-1-amine (PubChem CID 11479946) has the molecular formula C40H48N8O12 and a molecular weight of 832.87 g/mol. Its IUPAC name is 3-[[26,27,28-tris(3-aminopropoxy)-5,11,17,23-tetranitro-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propan-1-amine.

Molecular Properties

Compound Name3-[[26,27,28-tris(3-aminopropoxy)-5,11,17,23-tetranitro-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propan-1-amine
PubChem CID11479946
Molecular FormulaC40H48N8O12
Molecular Weight832.87 g/mol
Exact Mass832.34
IUPAC Name3-[[26,27,28-tris(3-aminopropoxy)-5,11,17,23-tetranitro-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propan-1-amine
SMILESNCCCOc1c2cc([N+](=O)[O-])cc1Cc1cc([N+](=O)[O-])cc(c1OCCCN)Cc1cc([N+](=O)[O-])cc(c1OCCCN)Cc1cc([N+](=O)[O-])cc(c1OCCCN)C2
InChIInChI=1S/C40H48N8O12/c41-5-1-9-57-37-25-13-27-19-34(46(51)52)21-29(38(27)58-10-2-6-42)15-31-23-36(48(55)56)24-32(40(31)60-12-4-8-44)16-30-22-35(47(53)54)20-28(39(30)59-11-3-7-43)14-26(37)18-33(17-25)45(49)50/h17-24H,1-16,41-44H2
InChIKeyFHIMTPGXRDXYMN-UHFFFAOYSA-N
XLogP4.91
TPSA313.56 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.87
LogP ≤ 54.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[26,27,28-tris(3-aminopropoxy)-5,11,17,23-tetranitro-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propan-1-amine with MolForge

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Related Compounds

11,23-dinitro-25,26,27,28-tetrapentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,17-diol
CID 11535184
26,28-dibutoxy-5,17-ditert-butyl-11,23-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol
CID 10556943
25,26,27,28-tetraethoxy-5,17-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene
CID 10532005
N-(11-acetamido-17,23-dinitro-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl)acetamide
CID 10533346
5,17-ditert-butyl-26,28-didecoxy-11,23-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol
CID 10819577
3-(3-ethoxy-5-nitrophenoxy)propan-1-amine
CID 80744007
3-[[26,27,28-tris(3-aminopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]propan-1-amine
CID 11158060
methanamine;8,19',20',21'-tetrakis(4,4,4-trifluorobutoxy)spiro[bicyclo[3.2.1]octa-1(8),2,4-triene-6,2'-tetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9,11,13(20),15(19),16-nonaene]-3,5',11',17'-tetramine;3,5',11',17'-tetranitro-8,19',20',21'-tetrakis(4,4,4-trifluorobutoxy)spiro[bicyclo[3.2.1]octa-1(8),2,4-triene-6,2'-tetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3,5,7(21),9,11,13(20),15(19),16-nonaene]
CID 158106573
3-(3-nitro-5-propan-2-yloxyphenoxy)propan-1-amine
CID 80743433
4-(2,6-dichloro-4-nitrophenoxy)butanehydrazide
CID 63569444
5,11,17,23-tetratert-butyl-31,32,33,34,35-pentamethoxy-29-nitrohexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaene
CID 134853265
2-[[5,11,17,29-tetratert-butyl-39,41-bis(carboxymethoxy)-38,40,42-trimethoxy-23,35-dinitro-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxy]acetic acid
CID 101449467

Frequently Asked Questions

What is the IUPAC name of 3-[[26,27,28-tris(3-aminopropoxy)-5,11,17,23-tetranitro-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propan-1-amine?
The IUPAC name of 3-[[26,27,28-tris(3-aminopropoxy)-5,11,17,23-tetranitro-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propan-1-amine (CID 11479946) is 3-[[26,27,28-tris(3-aminopropoxy)-5,11,17,23-tetranitro-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propan-1-amine.
What is the SMILES notation for 3-[[26,27,28-tris(3-aminopropoxy)-5,11,17,23-tetranitro-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propan-1-amine?
The canonical SMILES for 3-[[26,27,28-tris(3-aminopropoxy)-5,11,17,23-tetranitro-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propan-1-amine is NCCCOc1c2cc([N+](=O)[O-])cc1Cc1cc([N+](=O)[O-])cc(c1OCCCN)Cc1cc([N+](=O)[O-])cc(c1OCCCN)Cc1cc([N+](=O)[O-])cc(c1OCCCN)C2.
What is the InChIKey of 3-[[26,27,28-tris(3-aminopropoxy)-5,11,17,23-tetranitro-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propan-1-amine?
The InChIKey is FHIMTPGXRDXYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N8O12/c41-5-1-9-57-37-25-13-27-19-34(46(51)52)21-29(38(27)58-10-2-6-42)15-31-23-36(48(55)56)24-32(40(31)60-12-4-8-44)16-30-22-35(47(53)54)20-28(39(30)59-11-3-7-43)14-26(37)18-33(17-25)45(49)50/h17-24H,1-16,41-44H2.
What are the key properties of 3-[[26,27,28-tris(3-aminopropoxy)-5,11,17,23-tetranitro-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propan-1-amine?
3-[[26,27,28-tris(3-aminopropoxy)-5,11,17,23-tetranitro-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propan-1-amine has a molecular weight of 832.87 g/mol, XLogP of 4.91, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[26,27,28-tris(3-aminopropoxy)-5,11,17,23-tetranitro-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propan-1-amine is sourced from PubChem (CID 11479946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).