[15,23,31-tris(aminomethyl)-6,8,14,16,22,24,30,32,33,34,35,36-dodecaethyl-7-pentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(33),5(36),6,8,13(35),14,16,21,23,25(34),29,31-dodecaenyl]methanamine

C64H100N4 — CID 101010560

IUPAC[15,23,31-tris(aminomethyl)-6,8,14,16,22,24,30,32,33,34,35,36-dodecaethyl-7-pentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(33),5(36),6,8,13(35),14,16,21,23,25(34),29,31-dodecaenyl]methanamine
SMILESCCc1c(CN)c(CC)c2c(CC)c1CCCc1c(CC)c(CN)c(CC)c(c1CC)CCCc1c(CC)c(CN)c(CC)c(c1CC)CCCc1c(CC)c(CN)c(CC)c(c1CC)CCC2
InChIInChI=1S/C64H100N4/c1-13-41-53-29-25-31-55-42(14-2)57(49(21-9)62(38-66)47(55)19-7)33-27-35-59-44(16-4)60(52(24-12)64(40-68)51(59)23-11)36-28-34-58-43(15-3)56(48(20-8)63(39-67)50(58)22-10)32-26-30-54(41)46(18-6)61(37-65)45(53)17-5/h13-40,65-68H2,1-12H3
InChIKeyHTNXIPVNRUTKFN-UHFFFAOYSA-N
MW925.53 g/mol
LogP13.28
Rot. Bonds16

About [15,23,31-tris(aminomethyl)-6,8,14,16,22,24,30,32,33,34,35,36-dodecaethyl-7-pentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(33),5(36),6,8,13(35),14,16,21,23,25(34),29,31-dodecaenyl]methanamine

[15,23,31-tris(aminomethyl)-6,8,14,16,22,24,30,32,33,34,35,36-dodecaethyl-7-pentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(33),5(36),6,8,13(35),14,16,21,23,25(34),29,31-dodecaenyl]methanamine (PubChem CID 101010560) has the molecular formula C64H100N4 and a molecular weight of 925.53 g/mol. Its IUPAC name is [15,23,31-tris(aminomethyl)-6,8,14,16,22,24,30,32,33,34,35,36-dodecaethyl-7-pentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(33),5(36),6,8,13(35),14,16,21,23,25(34),29,31-dodecaenyl]methanamine.

Molecular Properties

Compound Name[15,23,31-tris(aminomethyl)-6,8,14,16,22,24,30,32,33,34,35,36-dodecaethyl-7-pentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(33),5(36),6,8,13(35),14,16,21,23,25(34),29,31-dodecaenyl]methanamine
PubChem CID101010560
Molecular FormulaC64H100N4
Molecular Weight925.53 g/mol
Exact Mass924.79
IUPAC Name[15,23,31-tris(aminomethyl)-6,8,14,16,22,24,30,32,33,34,35,36-dodecaethyl-7-pentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(33),5(36),6,8,13(35),14,16,21,23,25(34),29,31-dodecaenyl]methanamine
SMILESCCc1c(CN)c(CC)c2c(CC)c1CCCc1c(CC)c(CN)c(CC)c(c1CC)CCCc1c(CC)c(CN)c(CC)c(c1CC)CCCc1c(CC)c(CN)c(CC)c(c1CC)CCC2
InChIInChI=1S/C64H100N4/c1-13-41-53-29-25-31-55-42(14-2)57(49(21-9)62(38-66)47(55)19-7)33-27-35-59-44(16-4)60(52(24-12)64(40-68)51(59)23-11)36-28-34-58-43(15-3)56(48(20-8)63(39-67)50(58)22-10)32-26-30-54(41)46(18-6)61(37-65)45(53)17-5/h13-40,65-68H2,1-12H3
InChIKeyHTNXIPVNRUTKFN-UHFFFAOYSA-N
XLogP13.28
TPSA104.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.53
LogP ≤ 513.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze [15,23,31-tris(aminomethyl)-6,8,14,16,22,24,30,32,33,34,35,36-dodecaethyl-7-pentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(33),5(36),6,8,13(35),14,16,21,23,25(34),29,31-dodecaenyl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [15,23,31-tris(aminomethyl)-6,8,14,16,22,24,30,32,33,34,35,36-dodecaethyl-7-pentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(33),5(36),6,8,13(35),14,16,21,23,25(34),29,31-dodecaenyl]methanamine?
The IUPAC name of [15,23,31-tris(aminomethyl)-6,8,14,16,22,24,30,32,33,34,35,36-dodecaethyl-7-pentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(33),5(36),6,8,13(35),14,16,21,23,25(34),29,31-dodecaenyl]methanamine (CID 101010560) is [15,23,31-tris(aminomethyl)-6,8,14,16,22,24,30,32,33,34,35,36-dodecaethyl-7-pentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(33),5(36),6,8,13(35),14,16,21,23,25(34),29,31-dodecaenyl]methanamine.
What is the SMILES notation for [15,23,31-tris(aminomethyl)-6,8,14,16,22,24,30,32,33,34,35,36-dodecaethyl-7-pentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(33),5(36),6,8,13(35),14,16,21,23,25(34),29,31-dodecaenyl]methanamine?
The canonical SMILES for [15,23,31-tris(aminomethyl)-6,8,14,16,22,24,30,32,33,34,35,36-dodecaethyl-7-pentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(33),5(36),6,8,13(35),14,16,21,23,25(34),29,31-dodecaenyl]methanamine is CCc1c(CN)c(CC)c2c(CC)c1CCCc1c(CC)c(CN)c(CC)c(c1CC)CCCc1c(CC)c(CN)c(CC)c(c1CC)CCCc1c(CC)c(CN)c(CC)c(c1CC)CCC2.
What is the InChIKey of [15,23,31-tris(aminomethyl)-6,8,14,16,22,24,30,32,33,34,35,36-dodecaethyl-7-pentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(33),5(36),6,8,13(35),14,16,21,23,25(34),29,31-dodecaenyl]methanamine?
The InChIKey is HTNXIPVNRUTKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H100N4/c1-13-41-53-29-25-31-55-42(14-2)57(49(21-9)62(38-66)47(55)19-7)33-27-35-59-44(16-4)60(52(24-12)64(40-68)51(59)23-11)36-28-34-58-43(15-3)56(48(20-8)63(39-67)50(58)22-10)32-26-30-54(41)46(18-6)61(37-65)45(53)17-5/h13-40,65-68H2,1-12H3.
What are the key properties of [15,23,31-tris(aminomethyl)-6,8,14,16,22,24,30,32,33,34,35,36-dodecaethyl-7-pentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(33),5(36),6,8,13(35),14,16,21,23,25(34),29,31-dodecaenyl]methanamine?
[15,23,31-tris(aminomethyl)-6,8,14,16,22,24,30,32,33,34,35,36-dodecaethyl-7-pentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(33),5(36),6,8,13(35),14,16,21,23,25(34),29,31-dodecaenyl]methanamine has a molecular weight of 925.53 g/mol, XLogP of 13.28, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [15,23,31-tris(aminomethyl)-6,8,14,16,22,24,30,32,33,34,35,36-dodecaethyl-7-pentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(33),5(36),6,8,13(35),14,16,21,23,25(34),29,31-dodecaenyl]methanamine is sourced from PubChem (CID 101010560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).