N-[1-[(17S,18S)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-(3-methylbut-3-enyl)-20-(2-methylidenebutyl)-17,18,21,22-tetrahydroporphyrin-2-yl]ethenyl]-5,5-dimethyl-3-methylidenehexan-1-amine

C49H65N5 — CID 174075848

IUPACN-[1-[(17S,18S)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-(3-methylbut-3-enyl)-20-(2-methylidenebutyl)-17,18,21,22-tetrahydroporphyrin-2-yl]ethenyl]-5,5-dimethyl-3-methylidenehexan-1-amine
SMILESC=CC1=C(C)c2cc3nc(c(CC(=C)CC)c4[nH]c(cc5[nH]c(cc1n2)c(C)c5CC)c(C)c4C(=C)NCCC(=C)CC(C)(C)C)[C@@H](CCC(=C)C)[C@@H]3C
InChIInChI=1S/C49H65N5/c1-16-29(6)23-39-47-38(20-19-28(4)5)33(10)42(53-47)24-40-31(8)36(17-2)44(51-40)25-41-32(9)37(18-3)45(52-41)26-43-34(11)46(48(39)54-43)35(12)50-22-21-30(7)27-49(13,14)15/h17,24-26,33,38,50,52,54H,2,4,6-7,12,16,18-23,27H2,1,3,5,8-11,13-15H3/b40-24-,41-25-,42-24-,43-26-,44-25-,45-26-,47-39-,48-39-/t33-,38-/m0/s1
InChIKeyAQZLTDHJQKMBTH-ZIEVHXHKSA-N
MW724.09 g/mol
LogP13.31
Rot. Bonds14

About N-[1-[(17S,18S)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-(3-methylbut-3-enyl)-20-(2-methylidenebutyl)-17,18,21,22-tetrahydroporphyrin-2-yl]ethenyl]-5,5-dimethyl-3-methylidenehexan-1-amine

N-[1-[(17S,18S)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-(3-methylbut-3-enyl)-20-(2-methylidenebutyl)-17,18,21,22-tetrahydroporphyrin-2-yl]ethenyl]-5,5-dimethyl-3-methylidenehexan-1-amine (PubChem CID 174075848) has the molecular formula C49H65N5 and a molecular weight of 724.09 g/mol. Its IUPAC name is N-[1-[(17S,18S)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-(3-methylbut-3-enyl)-20-(2-methylidenebutyl)-17,18,21,22-tetrahydroporphyrin-2-yl]ethenyl]-5,5-dimethyl-3-methylidenehexan-1-amine.

Molecular Properties

Compound NameN-[1-[(17S,18S)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-(3-methylbut-3-enyl)-20-(2-methylidenebutyl)-17,18,21,22-tetrahydroporphyrin-2-yl]ethenyl]-5,5-dimethyl-3-methylidenehexan-1-amine
PubChem CID174075848
Molecular FormulaC49H65N5
Molecular Weight724.09 g/mol
Exact Mass723.52
IUPAC NameN-[1-[(17S,18S)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-(3-methylbut-3-enyl)-20-(2-methylidenebutyl)-17,18,21,22-tetrahydroporphyrin-2-yl]ethenyl]-5,5-dimethyl-3-methylidenehexan-1-amine
SMILESC=CC1=C(C)c2cc3nc(c(CC(=C)CC)c4[nH]c(cc5[nH]c(cc1n2)c(C)c5CC)c(C)c4C(=C)NCCC(=C)CC(C)(C)C)[C@@H](CCC(=C)C)[C@@H]3C
InChIInChI=1S/C49H65N5/c1-16-29(6)23-39-47-38(20-19-28(4)5)33(10)42(53-47)24-40-31(8)36(17-2)44(51-40)25-41-32(9)37(18-3)45(52-41)26-43-34(11)46(48(39)54-43)35(12)50-22-21-30(7)27-49(13,14)15/h17,24-26,33,38,50,52,54H,2,4,6-7,12,16,18-23,27H2,1,3,5,8-11,13-15H3/b40-24-,41-25-,42-24-,43-26-,44-25-,45-26-,47-39-,48-39-/t33-,38-/m0/s1
InChIKeyAQZLTDHJQKMBTH-ZIEVHXHKSA-N
XLogP13.31
TPSA69.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.09
LogP ≤ 513.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[1-[(17S,18S)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-(3-methylbut-3-enyl)-20-(2-methylidenebutyl)-17,18,21,22-tetrahydroporphyrin-2-yl]ethenyl]-5,5-dimethyl-3-methylidenehexan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(17S,18S)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-(3-methylbut-3-enyl)-20-(2-methylidenebutyl)-17,18,21,22-tetrahydroporphyrin-2-yl]ethenyl]-5,5-dimethyl-3-methylidenehexan-1-amine?
The IUPAC name of N-[1-[(17S,18S)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-(3-methylbut-3-enyl)-20-(2-methylidenebutyl)-17,18,21,22-tetrahydroporphyrin-2-yl]ethenyl]-5,5-dimethyl-3-methylidenehexan-1-amine (CID 174075848) is N-[1-[(17S,18S)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-(3-methylbut-3-enyl)-20-(2-methylidenebutyl)-17,18,21,22-tetrahydroporphyrin-2-yl]ethenyl]-5,5-dimethyl-3-methylidenehexan-1-amine.
What is the SMILES notation for N-[1-[(17S,18S)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-(3-methylbut-3-enyl)-20-(2-methylidenebutyl)-17,18,21,22-tetrahydroporphyrin-2-yl]ethenyl]-5,5-dimethyl-3-methylidenehexan-1-amine?
The canonical SMILES for N-[1-[(17S,18S)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-(3-methylbut-3-enyl)-20-(2-methylidenebutyl)-17,18,21,22-tetrahydroporphyrin-2-yl]ethenyl]-5,5-dimethyl-3-methylidenehexan-1-amine is C=CC1=C(C)c2cc3nc(c(CC(=C)CC)c4[nH]c(cc5[nH]c(cc1n2)c(C)c5CC)c(C)c4C(=C)NCCC(=C)CC(C)(C)C)[C@@H](CCC(=C)C)[C@@H]3C.
What is the InChIKey of N-[1-[(17S,18S)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-(3-methylbut-3-enyl)-20-(2-methylidenebutyl)-17,18,21,22-tetrahydroporphyrin-2-yl]ethenyl]-5,5-dimethyl-3-methylidenehexan-1-amine?
The InChIKey is AQZLTDHJQKMBTH-ZIEVHXHKSA-N. The full InChI is InChI=1S/C49H65N5/c1-16-29(6)23-39-47-38(20-19-28(4)5)33(10)42(53-47)24-40-31(8)36(17-2)44(51-40)25-41-32(9)37(18-3)45(52-41)26-43-34(11)46(48(39)54-43)35(12)50-22-21-30(7)27-49(13,14)15/h17,24-26,33,38,50,52,54H,2,4,6-7,12,16,18-23,27H2,1,3,5,8-11,13-15H3/b40-24-,41-25-,42-24-,43-26-,44-25-,45-26-,47-39-,48-39-/t33-,38-/m0/s1.
What are the key properties of N-[1-[(17S,18S)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-(3-methylbut-3-enyl)-20-(2-methylidenebutyl)-17,18,21,22-tetrahydroporphyrin-2-yl]ethenyl]-5,5-dimethyl-3-methylidenehexan-1-amine?
N-[1-[(17S,18S)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-(3-methylbut-3-enyl)-20-(2-methylidenebutyl)-17,18,21,22-tetrahydroporphyrin-2-yl]ethenyl]-5,5-dimethyl-3-methylidenehexan-1-amine has a molecular weight of 724.09 g/mol, XLogP of 13.31, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(17S,18S)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-(3-methylbut-3-enyl)-20-(2-methylidenebutyl)-17,18,21,22-tetrahydroporphyrin-2-yl]ethenyl]-5,5-dimethyl-3-methylidenehexan-1-amine is sourced from PubChem (CID 174075848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).