ethane;(9R,15S,27S)-27-ethyl-1,4,7,9,12,16,22,25,31-nonamethyl-2,5,8,11,14,17,20,23,26,29,32-undecamethylidene-3,6,15,21-tetrakis(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane;propane

C68H129N11 — CID 144540693

IUPACethane;(9R,15S,27S)-27-ethyl-1,4,7,9,12,16,22,25,31-nonamethyl-2,5,8,11,14,17,20,23,26,29,32-undecamethylidene-3,6,15,21-tetrakis(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane;propane
SMILESC=C1CN(C)C(=C)CN(C)C(=C)C(CC(C)C)N(C)C(=C)C(CC(C)C)N(C)C(=C)[C@@H](C)NC(=C)C(C)NC(=C)[C@H](CC(C)C)N(C)C(=C)C(C(C)C)NC(=C)C(CC(C)C)N(C)C(=C)CN(C)C(=C)[C@H](CC)N1.CC.CCC
InChIInChI=1S/C63H115N11.C3H8.C2H6/c1-32-58-54(21)69(26)39-47(14)71(28)59(33-40(2)3)52(19)67-63(44(10)11)57(24)74(31)60(34-41(4)5)51(18)66-49(16)48(15)65-50(17)53(20)72(29)62(36-43(8)9)56(23)73(30)61(35-42(6)7)55(22)70(27)38-46(13)68(25)37-45(12)64-58;1-3-2;1-2/h40-44,49-50,58-67H,12-15,18-24,32-39H2,1-11,16-17,25-31H3;3H2,1-2H3;1-2H3/t49?,50-,58+,59?,60+,61?,62?,63?;;/m1../s1
InChIKeyDNKAGVPLWWFFFD-HHTSGEKPSA-N
MW1100.86 g/mol
LogP14.21
Rot. Bonds10

About ethane;(9R,15S,27S)-27-ethyl-1,4,7,9,12,16,22,25,31-nonamethyl-2,5,8,11,14,17,20,23,26,29,32-undecamethylidene-3,6,15,21-tetrakis(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane;propane

ethane;(9R,15S,27S)-27-ethyl-1,4,7,9,12,16,22,25,31-nonamethyl-2,5,8,11,14,17,20,23,26,29,32-undecamethylidene-3,6,15,21-tetrakis(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane;propane (PubChem CID 144540693) has the molecular formula C68H129N11 and a molecular weight of 1100.86 g/mol. Its IUPAC name is ethane;(9R,15S,27S)-27-ethyl-1,4,7,9,12,16,22,25,31-nonamethyl-2,5,8,11,14,17,20,23,26,29,32-undecamethylidene-3,6,15,21-tetrakis(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane;propane.

Molecular Properties

Compound Nameethane;(9R,15S,27S)-27-ethyl-1,4,7,9,12,16,22,25,31-nonamethyl-2,5,8,11,14,17,20,23,26,29,32-undecamethylidene-3,6,15,21-tetrakis(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane;propane
PubChem CID144540693
Molecular FormulaC68H129N11
Molecular Weight1100.86 g/mol
Exact Mass1100.04
IUPAC Nameethane;(9R,15S,27S)-27-ethyl-1,4,7,9,12,16,22,25,31-nonamethyl-2,5,8,11,14,17,20,23,26,29,32-undecamethylidene-3,6,15,21-tetrakis(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane;propane
SMILESC=C1CN(C)C(=C)CN(C)C(=C)C(CC(C)C)N(C)C(=C)C(CC(C)C)N(C)C(=C)[C@@H](C)NC(=C)C(C)NC(=C)[C@H](CC(C)C)N(C)C(=C)C(C(C)C)NC(=C)C(CC(C)C)N(C)C(=C)CN(C)C(=C)[C@H](CC)N1.CC.CCC
InChIInChI=1S/C63H115N11.C3H8.C2H6/c1-32-58-54(21)69(26)39-47(14)71(28)59(33-40(2)3)52(19)67-63(44(10)11)57(24)74(31)60(34-41(4)5)51(18)66-49(16)48(15)65-50(17)53(20)72(29)62(36-43(8)9)56(23)73(30)61(35-42(6)7)55(22)70(27)38-46(13)68(25)37-45(12)64-58;1-3-2;1-2/h40-44,49-50,58-67H,12-15,18-24,32-39H2,1-11,16-17,25-31H3;3H2,1-2H3;1-2H3/t49?,50-,58+,59?,60+,61?,62?,63?;;/m1../s1
InChIKeyDNKAGVPLWWFFFD-HHTSGEKPSA-N
XLogP14.21
TPSA70.80 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001100.86
LogP ≤ 514.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze ethane;(9R,15S,27S)-27-ethyl-1,4,7,9,12,16,22,25,31-nonamethyl-2,5,8,11,14,17,20,23,26,29,32-undecamethylidene-3,6,15,21-tetrakis(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane;propane with MolForge

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Related Compounds

N'-fluoro-N'-[2-(4-methylpent-1-en-2-ylamino)ethyl]-N-(4-methylpentyl)ethane-1,2-diamine
CID 139472312
2-N-[3-(1-fluoropentan-2-ylamino)but-3-en-2-yl]-5-methylhex-1-ene-2,3-diamine
CID 155442418
2-N,5-dimethyl-1-N-[2-[3-(methylamino)prop-1-en-2-ylamino]but-3-enyl]-1-N-(2,2,2-trifluoroethyl)hept-6-ene-1,2,6-triamine
CID 174259071
1-N,1-N,6-N-trimethyl-6-N-(3-methylbutyl)hept-6-ene-1,5,6-triamine
CID 124082552
5-N,5-N-dimethyl-6-N-(2-methylheptan-3-yl)hept-6-ene-1,5,6-triamine
CID 126537911
1-N-methyl-6-N-(2-methylheptan-3-yl)hept-6-ene-1,5,6-triamine
CID 126538746
3-N-but-1-en-2-yl-2-N-(2,5-dimethyl-4-methylidenehexan-3-yl)-2-N-methylpent-1-ene-2,3-diamine
CID 126704532
1-N-methyl-5-N-(5-methylhexyl)-1-N-propan-2-ylhex-5-ene-1,5-diamine
CID 130335401
3-N-(4,4-dimethylpent-1-en-2-yl)-5-methyl-2-N-(2,4,4-trimethylpent-1-en-3-yl)hex-1-ene-2,3-diamine
CID 130373753
2-N-(3,3-dimethylbutan-2-yl)-5-methyl-3-N-(4-methylpent-1-en-2-yl)hex-1-ene-2,3-diamine
CID 130373947
2-N-(2,5-dimethylhex-1-en-3-yl)-3-N-(4,4-dimethylpent-1-en-2-yl)-5-methylhex-1-ene-2,3-diamine
CID 130374040
3-N-methyl-3-N-(3-methylbut-1-en-2-yl)-2-N-propan-2-ylhex-1-ene-2,3-diamine
CID 132029539

Frequently Asked Questions

What is the IUPAC name of ethane;(9R,15S,27S)-27-ethyl-1,4,7,9,12,16,22,25,31-nonamethyl-2,5,8,11,14,17,20,23,26,29,32-undecamethylidene-3,6,15,21-tetrakis(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane;propane?
The IUPAC name of ethane;(9R,15S,27S)-27-ethyl-1,4,7,9,12,16,22,25,31-nonamethyl-2,5,8,11,14,17,20,23,26,29,32-undecamethylidene-3,6,15,21-tetrakis(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane;propane (CID 144540693) is ethane;(9R,15S,27S)-27-ethyl-1,4,7,9,12,16,22,25,31-nonamethyl-2,5,8,11,14,17,20,23,26,29,32-undecamethylidene-3,6,15,21-tetrakis(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane;propane.
What is the SMILES notation for ethane;(9R,15S,27S)-27-ethyl-1,4,7,9,12,16,22,25,31-nonamethyl-2,5,8,11,14,17,20,23,26,29,32-undecamethylidene-3,6,15,21-tetrakis(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane;propane?
The canonical SMILES for ethane;(9R,15S,27S)-27-ethyl-1,4,7,9,12,16,22,25,31-nonamethyl-2,5,8,11,14,17,20,23,26,29,32-undecamethylidene-3,6,15,21-tetrakis(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane;propane is C=C1CN(C)C(=C)CN(C)C(=C)C(CC(C)C)N(C)C(=C)C(CC(C)C)N(C)C(=C)[C@@H](C)NC(=C)C(C)NC(=C)[C@H](CC(C)C)N(C)C(=C)C(C(C)C)NC(=C)C(CC(C)C)N(C)C(=C)CN(C)C(=C)[C@H](CC)N1.CC.CCC.
What is the InChIKey of ethane;(9R,15S,27S)-27-ethyl-1,4,7,9,12,16,22,25,31-nonamethyl-2,5,8,11,14,17,20,23,26,29,32-undecamethylidene-3,6,15,21-tetrakis(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane;propane?
The InChIKey is DNKAGVPLWWFFFD-HHTSGEKPSA-N. The full InChI is InChI=1S/C63H115N11.C3H8.C2H6/c1-32-58-54(21)69(26)39-47(14)71(28)59(33-40(2)3)52(19)67-63(44(10)11)57(24)74(31)60(34-41(4)5)51(18)66-49(16)48(15)65-50(17)53(20)72(29)62(36-43(8)9)56(23)73(30)61(35-42(6)7)55(22)70(27)38-46(13)68(25)37-45(12)64-58;1-3-2;1-2/h40-44,49-50,58-67H,12-15,18-24,32-39H2,1-11,16-17,25-31H3;3H2,1-2H3;1-2H3/t49?,50-,58+,59?,60+,61?,62?,63?;;/m1../s1.
What are the key properties of ethane;(9R,15S,27S)-27-ethyl-1,4,7,9,12,16,22,25,31-nonamethyl-2,5,8,11,14,17,20,23,26,29,32-undecamethylidene-3,6,15,21-tetrakis(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane;propane?
ethane;(9R,15S,27S)-27-ethyl-1,4,7,9,12,16,22,25,31-nonamethyl-2,5,8,11,14,17,20,23,26,29,32-undecamethylidene-3,6,15,21-tetrakis(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane;propane has a molecular weight of 1100.86 g/mol, XLogP of 14.21, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(9R,15S,27S)-27-ethyl-1,4,7,9,12,16,22,25,31-nonamethyl-2,5,8,11,14,17,20,23,26,29,32-undecamethylidene-3,6,15,21-tetrakis(2-methylpropyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane;propane is sourced from PubChem (CID 144540693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).