(E)-[(5S,6S)-6-methyl-5-propan-2-yl-1-[(1R)-4-propan-2-ylcyclohexa-2,4-dien-1-yl]-3-[(1R,4R)-4-propan-2-ylcyclohex-2-en-1-yl]-4,5,6,7-tetrahydrobenzimidazol-2-ylidene]methanamine

C30H47N3 — CID 118616920

IUPAC(E)-[(5S,6S)-6-methyl-5-propan-2-yl-1-[(1R)-4-propan-2-ylcyclohexa-2,4-dien-1-yl]-3-[(1R,4R)-4-propan-2-ylcyclohex-2-en-1-yl]-4,5,6,7-tetrahydrobenzimidazol-2-ylidene]methanamine
SMILESCC(C)C1=CC[C@@H](N2C3=C(C[C@@H](C(C)C)[C@@H](C)C3)N([C@H]3C=C[C@@H](C(C)C)CC3)/C2=C\N)C=C1
InChIInChI=1S/C30H47N3/c1-19(2)23-8-12-25(13-9-23)32-28-16-22(7)27(21(5)6)17-29(28)33(30(32)18-31)26-14-10-24(11-15-26)20(3)4/h8-10,12,14,18-22,24-27H,11,13,15-17,31H2,1-7H3/b30-18-/t22-,24+,25-,26-,27-/m0/s1
InChIKeyAOGTVWJCRTXWAU-LIHCUVSMSA-N
MW449.73 g/mol
LogP7.18
Rot. Bonds5

About (E)-[(5S,6S)-6-methyl-5-propan-2-yl-1-[(1R)-4-propan-2-ylcyclohexa-2,4-dien-1-yl]-3-[(1R,4R)-4-propan-2-ylcyclohex-2-en-1-yl]-4,5,6,7-tetrahydrobenzimidazol-2-ylidene]methanamine

(E)-[(5S,6S)-6-methyl-5-propan-2-yl-1-[(1R)-4-propan-2-ylcyclohexa-2,4-dien-1-yl]-3-[(1R,4R)-4-propan-2-ylcyclohex-2-en-1-yl]-4,5,6,7-tetrahydrobenzimidazol-2-ylidene]methanamine (PubChem CID 118616920) has the molecular formula C30H47N3 and a molecular weight of 449.73 g/mol. Its IUPAC name is (E)-[(5S,6S)-6-methyl-5-propan-2-yl-1-[(1R)-4-propan-2-ylcyclohexa-2,4-dien-1-yl]-3-[(1R,4R)-4-propan-2-ylcyclohex-2-en-1-yl]-4,5,6,7-tetrahydrobenzimidazol-2-ylidene]methanamine.

Molecular Properties

Compound Name(E)-[(5S,6S)-6-methyl-5-propan-2-yl-1-[(1R)-4-propan-2-ylcyclohexa-2,4-dien-1-yl]-3-[(1R,4R)-4-propan-2-ylcyclohex-2-en-1-yl]-4,5,6,7-tetrahydrobenzimidazol-2-ylidene]methanamine
PubChem CID118616920
Molecular FormulaC30H47N3
Molecular Weight449.73 g/mol
Exact Mass449.38
IUPAC Name(E)-[(5S,6S)-6-methyl-5-propan-2-yl-1-[(1R)-4-propan-2-ylcyclohexa-2,4-dien-1-yl]-3-[(1R,4R)-4-propan-2-ylcyclohex-2-en-1-yl]-4,5,6,7-tetrahydrobenzimidazol-2-ylidene]methanamine
SMILESCC(C)C1=CC[C@@H](N2C3=C(C[C@@H](C(C)C)[C@@H](C)C3)N([C@H]3C=C[C@@H](C(C)C)CC3)/C2=C\N)C=C1
InChIInChI=1S/C30H47N3/c1-19(2)23-8-12-25(13-9-23)32-28-16-22(7)27(21(5)6)17-29(28)33(30(32)18-31)26-14-10-24(11-15-26)20(3)4/h8-10,12,14,18-22,24-27H,11,13,15-17,31H2,1-7H3/b30-18-/t22-,24+,25-,26-,27-/m0/s1
InChIKeyAOGTVWJCRTXWAU-LIHCUVSMSA-N
XLogP7.18
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.73
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-[(5S,6S)-6-methyl-5-propan-2-yl-1-[(1R)-4-propan-2-ylcyclohexa-2,4-dien-1-yl]-3-[(1R,4R)-4-propan-2-ylcyclohex-2-en-1-yl]-4,5,6,7-tetrahydrobenzimidazol-2-ylidene]methanamine?
The IUPAC name of (E)-[(5S,6S)-6-methyl-5-propan-2-yl-1-[(1R)-4-propan-2-ylcyclohexa-2,4-dien-1-yl]-3-[(1R,4R)-4-propan-2-ylcyclohex-2-en-1-yl]-4,5,6,7-tetrahydrobenzimidazol-2-ylidene]methanamine (CID 118616920) is (E)-[(5S,6S)-6-methyl-5-propan-2-yl-1-[(1R)-4-propan-2-ylcyclohexa-2,4-dien-1-yl]-3-[(1R,4R)-4-propan-2-ylcyclohex-2-en-1-yl]-4,5,6,7-tetrahydrobenzimidazol-2-ylidene]methanamine.
What is the SMILES notation for (E)-[(5S,6S)-6-methyl-5-propan-2-yl-1-[(1R)-4-propan-2-ylcyclohexa-2,4-dien-1-yl]-3-[(1R,4R)-4-propan-2-ylcyclohex-2-en-1-yl]-4,5,6,7-tetrahydrobenzimidazol-2-ylidene]methanamine?
The canonical SMILES for (E)-[(5S,6S)-6-methyl-5-propan-2-yl-1-[(1R)-4-propan-2-ylcyclohexa-2,4-dien-1-yl]-3-[(1R,4R)-4-propan-2-ylcyclohex-2-en-1-yl]-4,5,6,7-tetrahydrobenzimidazol-2-ylidene]methanamine is CC(C)C1=CC[C@@H](N2C3=C(C[C@@H](C(C)C)[C@@H](C)C3)N([C@H]3C=C[C@@H](C(C)C)CC3)/C2=C\N)C=C1.
What is the InChIKey of (E)-[(5S,6S)-6-methyl-5-propan-2-yl-1-[(1R)-4-propan-2-ylcyclohexa-2,4-dien-1-yl]-3-[(1R,4R)-4-propan-2-ylcyclohex-2-en-1-yl]-4,5,6,7-tetrahydrobenzimidazol-2-ylidene]methanamine?
The InChIKey is AOGTVWJCRTXWAU-LIHCUVSMSA-N. The full InChI is InChI=1S/C30H47N3/c1-19(2)23-8-12-25(13-9-23)32-28-16-22(7)27(21(5)6)17-29(28)33(30(32)18-31)26-14-10-24(11-15-26)20(3)4/h8-10,12,14,18-22,24-27H,11,13,15-17,31H2,1-7H3/b30-18-/t22-,24+,25-,26-,27-/m0/s1.
What are the key properties of (E)-[(5S,6S)-6-methyl-5-propan-2-yl-1-[(1R)-4-propan-2-ylcyclohexa-2,4-dien-1-yl]-3-[(1R,4R)-4-propan-2-ylcyclohex-2-en-1-yl]-4,5,6,7-tetrahydrobenzimidazol-2-ylidene]methanamine?
(E)-[(5S,6S)-6-methyl-5-propan-2-yl-1-[(1R)-4-propan-2-ylcyclohexa-2,4-dien-1-yl]-3-[(1R,4R)-4-propan-2-ylcyclohex-2-en-1-yl]-4,5,6,7-tetrahydrobenzimidazol-2-ylidene]methanamine has a molecular weight of 449.73 g/mol, XLogP of 7.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[(5S,6S)-6-methyl-5-propan-2-yl-1-[(1R)-4-propan-2-ylcyclohexa-2,4-dien-1-yl]-3-[(1R,4R)-4-propan-2-ylcyclohex-2-en-1-yl]-4,5,6,7-tetrahydrobenzimidazol-2-ylidene]methanamine is sourced from PubChem (CID 118616920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).